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

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 t...