Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

• Published in: Thin solid films Vol. 519; no. 16; pp. 5679 - 5683
• Main Authors: Marsillac, S., Mangale, N.S., Gade, V., Khare, S.V.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.06.2011; Elsevier
• Subjects: Ab initio calculations; Applied sciences; Band structure; Cadmium sulphide; Computation; Computational efficiency; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Density of states; ELECTRICAL PROPERTIES; Electron density of states of crystalline solids; Electron states; ELECTRONIC PRODUCTS; Electronic properties; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronics; Energy; Exact sciences and technology; Local density approximation; MATHEMATICAL ANALYSIS; Mechanical and acoustical properties; Methods of electronic structure calculations; Natural energy; PHASES; Photovoltaic conversion; Physical properties of thin films, nonelectronic; Physics; PROPERTIES; SELENIDES; SOLAR CELLS; Solar cells. Photoelectrochemical cells; Solar energy; Structure of specific crystalline solids; Surface and interface electron states; Surface states, band structure, electron density of states; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Band structure; Ab initio calculations; Electron density of states of crystalline solids; Structure of specific crystalline solids; Cadmium sulphide; Local density approximation; Density of states; Gallium; Space groups; Computerized simulation; Energy gap; Unit cell; Copper Indium Selenides Mixed; Electron density; Indium sulfide; Crystal structure; Solar cells; Cadmium; Electronic properties; Layered crystals; Digital simulation; Mechanical properties; Electronic density of states; Lattice parameters; Electronic structure; Electron state; Bulk modulus; Environmental protection
• ISSN: 0040-6090; 1879-2731
• DOI: 10.1016/j.tsf.2011.02.092

Several III-VI body-centered tetragonal layered compounds belonging to space group I41/amd have been a subject of interest recently because of their potential applications in high efficiency and environmentally friendly copper–indium–gallium–selenide solar cells and molecules. Here we have studied the structural, energetic, and electronic properties of four compounds β-In2X3 (X=O, S, Se, Te), in this space group. Using first principles computations, we have fully determined the lattice constants a and c, as well as 10 internal parameters that define this unique structure of primitive unit cells of 40 atoms. For β-In2S3 our computed values are found to be consistent with experimental measurements. The bulk modulus B, local electronic density of states, total density of states, and band gap Eg of these phases have been investigated.