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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnGeAs2 by Materials Project

ZnGeAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.46 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Ge–As bond lengths are 2.51 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Ge4+ atoms to form corner-sharing AsZn2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMnTe2 by Materials Project

MgMnTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Mg–Te bond lengths are 2.82 Å. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Mn–Te bond lengths are 2.75 Å. Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnAs2 by Materials Project

ZnSnAs2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and corners with eight equivalent SnAs4 tetrahedra. All Zn–As bond lengths are 2.49 Å. Sn4+ is bonded to four equivalent As3- atoms to form SnAs4 tetrahedra that share corners with four equivalent SnAs4 tetrahedra and corners with eight equivalent ZnAs4 tetrahedra. All Sn–As bond lengths are 2.66 Å. As3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing AsZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSiAs2 by Materials Project

MnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Mn–As bond lengths are 2.55 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent MnAs4 tetrahedra. All Si–As bond lengths are 2.40 Å. As3- is bonded to two equivalent Mn2+ and two equivalent Si4+ atoms to form corner-sharing AsMn2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaSb2 by Materials Project

InGaSb2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.87 Å) In–Sb bond lengths. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.76 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the second Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnSe2 by Materials Project

ZnMnSe2 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.55 Å) Mn–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.52 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnN2 by Materials Project

ZnSnN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrN2 by Materials Project

LiCrN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra and corners with eight equivalent CrN4 tetrahedra. All Li–N bond lengths are 2.13 Å. Cr5+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra and corners with eight equivalent LiN4 tetrahedra. All Cr–N bond lengths are 1.79 Å. N3- is bonded to two equivalent Li1+ and two equivalent Cr5+ atoms to form corner-sharing NLi2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn4S5 by Materials Project

MnZn4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight ZnS4 tetrahedra. All Mn–S bond lengths are 2.40 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight ZnS4 tetrahedra. All Mn–S bond lengths are 2.40 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six MnS4 tetrahedra and corners with six ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.38 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.38 Å. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.38 Å) Zn–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the second S2- site, S2- is bonded to three Mn2+ and one Zn2+ atom to form corner-sharing SMn3Zn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form corner-sharing SMn2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the eighth S2- site, S2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SMnZn3 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn4O5 by Materials Project

MnZn4O5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent MnO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (2.05 Å) and one longer (2.07 Å) Mn–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. All Zn–O bond lengths are 2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.01 Å) and three longer (2.02 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MnO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There is one shorter (1.98 Å) and three longer (2.01 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.02 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.02 Å) Zn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing OMnZn3 tetrahedra. In the second O2- site, O2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing OMnZn3 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing OMn3Zn tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing OMn3Zn tetrahedra. In the eighth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCdTe2 by Materials Project

MnCdTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Mn–Te bond lengths are 2.49 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Cd–Te bond lengths are 2.91 Å. Te2- is bonded to two equivalent Mn2+ and two equivalent Cd2+ atoms to form corner-sharing TeMn2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeSe5 by Materials Project

FeZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with six equivalent FeSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.48 Å) Fe–Se bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent FeSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Fe tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. The Se–Zn bond length is 2.48 Å. In the fifth Se2- site, Se2- is bonded to three equivalent Fe2+ and one Zn2+ atom to form corner-sharing SeZnFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMn3Te4 by Materials Project

MgMn3Te4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent MnTe4 tetrahedra. All Mg–Te bond lengths are 2.81 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight MnTe4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded to four equivalent Te2- atoms to form corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Mn2+ atoms to form corner-sharing TeMn4 tetrahedra. In the second Te2- site, Te2- is bonded to two equivalent Mg2+ and two equivalent Mn2+ atoms to form corner-sharing TeMg2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa4Sb5 by Materials Project

InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six GaSb4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.84 Å) In–Sb bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.72 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ga–Sb bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.74 Å) Ga–Sb bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.73 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the fourth Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the fifth Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZnTe2 by Materials Project

MnZnTe2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. All Mn–Te bond lengths are 2.73 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six equivalent MnTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.71 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing TeMnZn3 tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing TeMn3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Improved Performance of Cu(InGa)(SeS) 2 PV Modules Using the Reaction of Metal Precursors. Final Report

This project “Improved Performance of Cu(InGa)(SeS) 2 PV Modules using the Reaction of Metal Precursors” was a partnership led by the Institute of Energy Conversion (IEC) at the University of Delaware with Columbia University and the Molecular Foundry at the Lawrence Berkeley National Laboratory. The aim was to develop pathways to improve Cu(InGa)(SeS) 2 (CIGSS) thin film photovoltaic modules using processes compatible with low manufacturing cost. The CIGSS approach investigated was a two-step process including deposition of metal precursor films following by reaction in hydride gases utilizing IEC’s novel reactor. The process was similar to that under commercial development by the project’s industry partner Stion. When Stion went out of business mid-project the focus changed to a rapid thermal process considered more commercially viable. Approaches to improve the performance of solar cells using the reacted films focused on two material innovations. First, the overall Ga content was increased to increase the operating voltage, which is desirable for scale-up to commercial modules. Second, the processing and performance advantages arising from Ag alloying were investigated. Advanced characterization guided process and material development including control of relative composition gradients. Research on the formation of Cu-Ga-In metal precursors utilized sputtering deposition which is normally used in commercial applications. The work resulted in processes for deposition of precursor stacks with increased relative Ga content and effects of deposition parameters on morphology and phase composition were established. It was shown that the metal precursor films have comparable phase composition and morphology so subsequent reaction follows from the same starting point. The addition of Ag to the metal precursors gave more uniform morphology and improved adhesion of reacted films which enable higher reaction temperature for faster processing. A novel outcome was the discovery of a previously undocumented material phase in sputter-deposited and evaporated Ag-Cu-In-Ga thin films. Hydride gas reaction processes including time-temperature-concentration profiles were developed for different precursor compositions. This enables control of composition profiles to engineer through-film gradients for solar cell optimization with characterization and simulations used to correlate measured film composition profiles to measurements of devices. In particular, the gradient of sulfur at the front of the CIGSS film was found to be critical. The simulations guided process development leading to improved reproducibility of devices improved performance with higher Ga content and higher voltage. With Ag-alloyed precursors, the reaction pathways leading were determined. A significant finding was that Ag-alloying increases the reaction rate to completely convert precursor films to the final chalcopyrite which could enable reduced reaction time to benefit manufacturability. To maintain potential commercial viability, the process under investigation was refocused to a rapid thermal process that could potentially be incorporated into an in-line process for manufacturing. Precursors with different composition were capped with an extra selenium layer and reacted in hydrogen sulfide 5-15 minutes, compared to typically 2 hours in the previous multi-step batch process. Critical RTP parameters were identified to control the reaction. Further optimization would be needed for high efficiency solar cells but pathways to high quality devices with further optimization and improved heating uniformity were developed. The project also developed new optoelectronic characterization approaches with a focus on development and application of spatial- and time-resolved photoluminescence and a custom mapping photoluminescence microscope built. It was shown how critical electronic transport properties strongly depend on the chemical composition of the material and that a wide range of samples show inhomogeneity on a length scale larger than the grains in the films. Additionally, two-photon excitation capability was developed to distinguish bulk vs surface losses. The project advances the state-of-the -art for precursor reaction processes in several ways that could impact manufacturing. This includes validation of approaches to increase voltage and establishment of model-guided control to form optimal composition profiles. The application of process control approaches with knowledge of phase formation and reaction pathways can be critically valuable in designing a large-scale process.

14 SOLAR ENERGY↗
DOE OSTI2023

Andrieslombaardite, RhSbS, a new platinum-group mineral from the platiniferous Onverwacht Pipe, Republic of South Africa

A hundred years after the discovery of the Merensky Reef in 1924, it is appropriate to present the new mineral andrieslombaardite in honour of Andries Frederik Lombaard who was instrumental in its discovery. Andrieslombaardite, RhSbS, was first described as an unknown mineral from placer deposits associated with the Tulameen Alaskan-Uralian type complex, British Colombia, Canada (Raicevic and Cabri, 1976) but has since been reported from several other deposits including the platiniferous Driekop, Mooihoek, and Onverwacht pipes in the eastern Bushveld Complex, South Africa. The mineral and the name were approved by the Commission on New Minerals Nomenclature and Classification (CNMNC) of the International Mineralogical Association (IMA no. 2022-076) based on data in the co-type samples from Onverwacht and a co-type sample from the Yubdo stream, Birbir River, Ethiopia. Andrieslombaardite in the Onverwacht sample is a single 8 x 20 μm grain attached to laurite in a matrix of altered silicate and Fe-oxyhydroxide minerals. In the Yubdo samples, there are many grains of pale brownish gray andrieslombaardite up to 25 x 55 μm in size, included in Pt-Fe alloys, some associated with erlichmanite, and others attached to bornite and chalcopyrite. The reflectance values (R%) measured in air and in oil at the COM wavelengths are 48.3 and 33.0 (470 nm), 49.3 and 34.0 (546 nm), 51.0 and 35.9 (589 nm), and 51.8 and 36.7 (650 nm). The colour values x, y, Y, λd, and Pe in air are 0.317, 0.322, 50.3, 580, and 3.2, and in oil are 0.319, 0.324, 35.6, 579, and 4.5. The composition of andrieslombaardite is ideally RhSbS, but it contains variable amounts of Fe, Pt, Pd, and Ir that may substitute for Rh. The mineral is cubic with unit-cell dimensions of a = 6.0278(4) Å, V = 219.01(6) Å 3 and Z = 4. It was synthesised at 400 and 550°C using stoichiometric elemental amounts. It is a member of the cobaltite group. The mineralisation of the intrusive dunite pipes was probably introduced at high temperatures, under magmatic conditions. The primary assemblages were to a certain degree overprinted and redistributed by low-temperature hydrothermal fluids. The Pt-Fe alloys from Yubdo containing PGM inclusions such as andrieslombaardite in the Yubdo-Alaskan-type complex were formed at some post-magmatic stage owing to PGE remobilisation during hydrothermal or metamorphic episodes.

58 GEOSCIENCES↗
DOE OSTI2022

Microwave-Assisted Solution Synthesis of Metastable Intergrowth of AgInS2 Polymorphs

The intergrowth of stable and metastable AgInS2 polymorphs was synthesized using a microwave-assisted synthesis. The samples were synthesized in water and in a deep eutectic solvent (DES) consisting of choline chloride and thiourea. An increase in the metal precursor concentration improved the crystallinity of the synthesized samples and affected the particle size. AgInS2 cannot be synthesized from crystalline binary Ag2S or In2S3 via this route. The solution synthesis reported here results in the intergrowth of the thermodynamically stable polymorph (space group I4¯2d, chalcopyrite structure) and the high-temperature polymorph (space group Pna21, wurtzite-like structure) that is metastable at room temperature. A scanning transmission microscopy (STEM) study revealed the intergrowth of tetragonal and orthorhombic polymorphs in a single particle and unambiguously established that the long-thought hexagonal wurtzite polymorph has pseudo-hexagonal symmetry and is best described with the orthorhombic unit cell. The solution-synthesized AgInS2 polymorphs intergrowth has slightly lower bandgap values in the range of 1.73 eV–1.91 eV compared to the previously reported values for tetragonal I4¯2d (1.86 eV) and orthorhombic Pna21 (1.98 eV) polymorphs.

Adeyemi, Adedoyin N. (ORCID:0000000340096150)↗