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DOE OSTI2020

Impact of raw material surface oxide removal on dual band infrared optical properties of As 2 Se 3 chalcogenide glass

The manufacturing of low loss chalcogenide glasses (ChGs) for optoelectronic applications is ultimately defined by the concentration of impurities present in starting materials or imparted via processing. We describe a rapid method for purifying metallic starting materials in As 2 Se 3 glass where oxide reduction is correlated to optical and physical properties. Specifically, As-O reduction enhances the glass’ dual-band optical transparency proportional to the extent (13-fold reduction) of oxide reduction, and is accompanied by a change in density and hardness associated with changes in matrix bonding. A significant modification of the glass’ index and LWIR Abbe number is reported highlighting the significant impact purification has on material dispersion control required in optical designs.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O3 by Materials Project

As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O3 by Materials Project

As2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O5 by Materials Project

As2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.82–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O3 by Materials Project

As2O3 is diamond structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight chebi:30621 molecules. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All As–O bond lengths are 1.83 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AsO2 by Materials Project

AsO2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) As–O bond length. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.76 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two As atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O5 by Materials Project

As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O3 by Materials Project

As2O3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two As2O3 sheets oriented in the (0, 0, 1) direction. In one of the As2O3 sheets, there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.82–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In one of the As2O3 sheets, there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AsO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on As2O3 by Materials Project

36 MATERIALS SCIENCE↗