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Zhang, Yinying

Publications and source records attributed to Zhang, Yinying.

10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Native Defects Hybridization and Electronic Transport in Cu 2 Se–CuGaSe 2 Hierarchical Composites

Engineering the energy distribution of electronic defects in semiconductors can afford the coexistence of degenerate and nondegenerate transport behavior. By leveraging native defects in Cu 2 Se and CuGaSe 2 phases, the tunability of the concentration and energy distribution of active electronic defects in hierarchical (1-x)Cu 2 Se-(x)CuGaSe 2 composites is demonstrated. This study found that the electrical conductivity of various composites decreases with rising temperature indicating degenerate semiconducting behavior, whereas the carrier density increases with temperature, which is consistent with non-degenerate semiconductivity. Remarkably, this study found that while the carrier density and electrical conductivity drop with the increasing CuGaSe 2 content for samples with x ≤ 0.45 is consistent with an increase in the activation energy of “active” electronic defects, the sudden increase by 140% in the electrical conductivity and by 109% in the carrier density for near equimolar composition suggests the formation of a large density of electronic defects with lower activation energy. This unusual behavior is understood within the context of the hybridization of coexisting native electronic defects to form degenerate hybrid acceptor states with lower activation energy. The reported unique electronic transport can be leveraged for the development of more versatile electronic and optoelectronic devices with superior performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carrier Mobility Modulation in Cu 2 Se Composites Using Coherent Cu 4 TiSe 4 Inclusions Leads to Enhanced Thermoelectric Performance

Carrier transport engineering in bulk semiconductors using inclusion phases often results in the deterioration of carrier mobility (μ) owing to enhanced carrier scattering at phase boundaries. Here, we show by leveraging the temperature-induced structural transition between the α-Cu 2 Se and β-Cu 2 Se polymorphs that the incorporation of Cu 4 TiSe 4 inclusions within the Cu 2 Se matrix results in a gradual large drop in the carrier mobility at temperatures below 400 K (α-Cu 2 Se), whereas the carrier mobility remains unchanged at higher temperatures, where the β-Cu 2 Se polymorph dominates. The sharp discrepancy in the electronic transport within the α-Cu 2 Se and β-Cu 2 Se matrices is associated with the formation of incoherent α-Cu 2 Se/Cu 4 TiSe 4 interfaces, owing to the difference in their atomic structures and lattice parameters, which results in enhanced carrier scattering. In contrast, the similarity of the Se sublattices between β-Cu 2 Se and Cu 4 TiSe 4 gives rise to coherent phase boundaries and good band alignment, which promote carrier transport across the interfaces. Interestingly, the different cation arrangements in Cu 4 TiSe 4 and β-Cu 2 Se contribute to enhanced phonon scattering at the interfaces, which leads to a reduction in the lattice thermal conductivity. The large reduction in the total thermal conductivity while preserving the high power factor of β-Cu 2 Se in the (1–x)Cu 2 Se/(x)Cu 4 TiSe 4 composites results in an improved ZT of 1.2 at 850 K, with an average ZT of 0.84 (500–850 K) for the composite with x = 0.01. Furthermore, this work highlights the importance of structural similarity between the matrix and inclusions when designing thermoelectric materials with improved energy conversion efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Low-temperature thermal properties of Fe-doped Co 3 Sn 2 S 2

Recent studies on Co 3 Sn 2 S 2 usually focus on its electrical and magnetic behaviors as it is a Weyl semimetal, half metal, and anisotropic ferromagnet at the same time. Only a few works looked into its low-temperature thermal characteristics. Here, in this study, we report the low-temperature heat capacity, Seebeck coefficient, and thermal conductivity of Fe-doped Co 3 Sn 2 S 2 , as well as the formation energies, band structures, and spin-polarized density of states calculated by using the spin-polarized relativistic Korringa-Kohn-Rostoker – Green’s function method (sprKKR). The heat capacity data reveal that the sample with a heavier Fe-doping level has a lower Debye temperature and a larger density of states at the Fermi level, the latter confirmed by our ab initio computational results. The Fe-doping increases the absolute value of the Seebeck coefficient at temperatures above 120 K and dramatically suppresses the thermal conductivity. Furthermore, we discuss how the external applied magnetic field affects the Seebeck coefficient and thermal conductivity of pristine Co 3 Sn 2 S 2 . Our findings provide a detailed reference and may stimulate future investigations into the low-temperature thermal transport properties of Co 3 Sn 2 S 2 and other compounds in the shandite family.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Weak Electron–Phonon Coupling and Enhanced Thermoelectric Performance in n-type PbTe–Cu 2 Se via Dynamic Phase Conversion

This study investigates Ga-doped n-type PbTe thermoelectric materials and the dynamic phase conversion process of the second phases via Cu 2 Se alloying. Introducing Cu 2 Se enhances its electrical transport properties while reducing its lattice thermal conductivity (κlat) via weak electron–phonon coupling. Additionally, Cu 2 Te and CuGa(Te/Se) 2 (tetragonal phase) nanocrystals precipitate during the alloying process, resulting in Te vacancies and interstitial Cu in the PbTe matrix. At room temperature, Te vacancies and interstitial Cu atoms serve as n-type dopants, increasing the carrier concentration and electrical conductivity from ≈1.18 × 10 19 cm –3 and ≈1870 S cm –1 to ≈2.26 × 10 19 cm –3 and ≈3029 S cm –1 , respectively. With increasing temperature, the sample exhibits a dynamic change in Cu 2 Te content and the generation of a new phase of CuGa(Te/Se) 2 (cubic phase), strengthening the phonon scattering and obtaining an ultralow k lat . Pb 0.975 Ga 0.025 Te-3%CuSe exhibits a maximum figure of merit of ≈1.63 at 823 K, making it promising for intermediate-temperature device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unusual electronic transport in (1 - x )Cu 2 Se-( x )CuInSe 2 hierarchical composites

The ability to control the relative density of electronic point defects as well as their energy distribution in semiconductors could afford a systematic modulation of their electronic, optical, and optoelectronic properties. Using a model binary hybrid system Cu 2 Se–CuInSe 2 , we have investigated the correlation between phase composition, microstructure, and electronic transport behavior in the synthesized composites. We found that both Cu 2 Se and CuInSe 2 phases coexist at multiple length scales, ranging from sub-ten nanometer to several micrometers, leading to the formation of a hybrid hierarchical microstructure. Astonishingly, the electronic phase diagram of the (1 - x)Cu 2 Se–(x)CuInSe 2 (15% ≤ x ≤ 100%) hierarchical composites remarkably deviates from the trend normally expected for composites between a heavily doped semiconductor (Cu 2 Se) and a poorly conducting phase (CuInSe 2 ). A sudden 3-fold increase in the electrical conductivity and carrier concentration along with a marginal increase in the carrier mobility is observed for composites at the vicinity of equimolar composition (48% ≤ x ≤ 52%). The carrier concentration increases from ~1.5 × 10 20 cm -3 for the composites with x ≤ 45% to 5.0 × 10 20 cm -3 for x = 50%, and remains constant at 4.5 × 10 20 cm -3 with x value in the range of 52% < x ≤ 90%, then quickly drops to 8 × 10 18 cm -3 for pristine CuInSe 2 phase (x = 100%). The atypical electronic behavior was rationalized in the light of the formation of an inter-band (IB) within the band gap, which arises from the hybridization of native electronic point defects from both Cu 2 Se and CuInSe 2 phases in the resulting hierarchical composites. The result points to a new strategy to modulate the electronic structure of semiconductor composites to maximize interaction and coupling between two fundamentally contrasting properties enabling access to electronic hybrid systems with potential applications as interactive and stimuli-responsive multifunctional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Thermoelectric Performance in Chalcopyrite Cu 1-x Ag x GaTe 2 –ZnTe: Nontrivial Band Structure and Dynamic Doping Effect

The understanding of thermoelectric properties of ternary I–III–VI 2 type (I = Cu, Ag; III = Ga, In; and VI = Te) chalcopyrites is less well developed. Although their thermal transport properties are relatively well studied, the relationship between the electronic band structure and charge transport properties of chalcopyrites has been rarely discussed. In this study, we reveal the unusual electronic band structure and the dynamic doping effect that could underpin the promising thermoelectric properties of Cu 1–x Ag x GaTe 2 compounds. Density functional theory (DFT) calculations and electronic transport measurements suggest that the Cu 1–x Ag x GaTe 2 compounds possess an unusual non-parabolic band structure, which is important for obtaining a high Seebeck coefficient. Moreover, a mid-gap impurity level was also observed in Cu 1–x Ag x GaTe 2 , which leads to a strong temperature-dependent carrier concentration and is able to regulate the carrier density at the optimized value for a wide temperature region and thus is beneficial to obtaining the high power factor and high average ZT of Cu 1–x Ag x GaTe 2 compounds. We also demonstrate a great improvement in the thermoelectric performance of Cu 1–x Ag x GaTe 2 by introducing Cu vacancies and ZnTe alloying. The Cu vacancies are effective in increasing the hole density and the electrical conductivity, while ZnTe alloying reduces the thermal conductivity. As a result, a maximum ZT of 1.43 at 850 K and a record-high average ZT of 0.81 for the Cu 0.68 Ag 0.3 GaTe 2 –0.5%ZnTe compound are achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetic and transport properties of Fe-doped Weyl semimetal Co 3 Sn 2 S 2

Ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 has recently attracted a lot of interest on account of its large non-saturating magnetoresistance and the high carrier mobility common to topological semimetals. Moreover, the material also provides a platform for studying the interplay between the intrinsic magnetism and topological band structures, which generates a significant anomalous Hall effect. Chemical doping is the usual approach to adjust materials’ properties, and it can lead to fascinating results. Here, we present the influence of Fe-doping on the magnetic and transport properties of polycrystalline Co 3 Sn 2 S 2 . The Fe-doping suppresses the sample’s magnetic order, increases the electrical resistivity, results in a skew-scattering contribution to the anomalous Hall effect and Fe impurities cause the Kondo effect. In addition, we report on the impact of Fe-doping on the magnetoresistance of Co 3 Sn 2 S 2 , where Fe-doping leads to a dramatic decline in magnetoresistance. Furthermore, the hysteresis behavior in the low magnetic field region, detected previously in nanoflake samples only, is observed in both pure and Fe-doped Co 3 Sn 2 S 2 bulk samples. Finally, our findings serve as a reference and source of inspiration for future chemical doping research on topological semimetals.

36 MATERIALS SCIENCE↗