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Liquid Phase Deposition of Single-Phase Alpha-Copper-Indium-Diselenide

The success of exploratory missions in outer space often depends on a highly efficient renewable energy supply, as provided by solar cells. Since future missions will demand large aggregates of solar cells, and space flight is expensive, the solar cells must furthermore be available at low costs and have a long lifetime and high resistance against structural damage introduced by irradiation with high energy electrons and protons. The photovoltaic materials that are presently available only partly fulfill all these requirements. Therefore, we propose to explore a new method for fabricating thin-films for cost-efficient solar cells with very high specific power,high irradiation resistance and long lifetime based on the alpha-phase of the Cu-In-Se system "alpha-CIS."

Hepp, Aloysius F.↗

Materials Data on InCuSe2 by Materials Project

CuInSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on In8Cu7Se16 by Materials Project

Cu7In8Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.41 Å) Cu–Se bond lengths. In the second Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.41 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.45 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.63 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.60–2.65 Å. In the fifth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.64 Å. In the sixth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. In the seventh In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.66 Å. In the eighth In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four InSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the eighth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the thirteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.14+ and two In3+ atoms. In the fifteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to two Cu+1.14+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on InCuSe2 by Materials Project

CuInSe2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.81 Å. In the second Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with four equivalent CuSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with eight InSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–Se bond distances ranging from 2.58–2.83 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent CuSe6 octahedra, corners with four equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight CuSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of In–Se bond distances ranging from 2.78–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth Se2- site, Se2- is bonded to three Cu1+ and three In3+ atoms to form a mixture of corner and edge-sharing SeIn3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗

Materials Data on In3CuSe5 by Materials Project

CuIn3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.51 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.73 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the fourth Se2- site, Se2- is bonded in a tetrahedral geometry to one Cu1+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on In5CuSe8 by Materials Project

CuIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗