First-principles calculations on structural, elastic, electronic, optical and thermal properties of CsPbCl3 perovskite

• Published in: Physica. B, Condensed matter Vol. 406; no. 9; pp. 1837 - 1843
• Main Authors: Ghebouli, M.A., Ghebouli, B., Fatmi, M.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 15-04-2011; Elsevier
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Elastic constants; Elasticity, elastic constants; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Perovskite; Physics; Quasi-harmonic Debye model; Semiconductor compounds; Thermal properties; Thermal properties; Perovskite; Elastic constants; Quasi-harmonic Debye model; Cesium Lead Chlorides Mixed; Band structure; Semiconductor materials; Perovskites; Hybridization; Electronic density of states; Lattice parameters; Debye temperature; Density functional method; Plane waves; Generalized gradient approximation; Ductile material; Optical constants; Bulk modulus; Local density approximation
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2011.02.040

The structural, elastic, electronic, optical and thermal properties of the semiconductor perovskite CsPbCl3 were investigated using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA) and local density approximation (LDA). The computed lattice constant agrees reasonably with experimental and theoretical ones. The CsPbCl3 crystal behaves as ductile material. The valence bands are separated from the conduction bands by a direct band gap R–R. We distinguished hybridization between Pb-p states and Cl-p states in the valence bonding region. Under compression at P=30GPa, this material will have a metallic character. The thermal effect on the lattice constant, bulk modulus, Debye temperature and heat capacity CV was predicted using the quasi-harmonic Debye model. To the author's knowledge, most of the studied properties are reported for the first time.