First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
(1. School of Electrical and Information Engineering, Hunan International Economics University,
Changsha 410205, China;
2. School of Physics and Electronics, Central South University, Changsha 410083, China;
3. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China)
Changsha 410205, China;
2. School of Physics and Electronics, Central South University, Changsha 410083, China;
3. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China)
Abstract: The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory (DFT) within generalized gradient approximation (GGA). The calculated energy band structures show that the tetragonal phase BiOCuS is an indirect semiconductor with the calculated band gap of about 0.503 eV. The density of states (DOS) and the partial density of states (PDOS) calculations show that the DOS near the Fermi level is mainly from the Cu-3d state. Population analysis suggests that the chemical bonding in BiOCuS has predominantly ionic character with mixed covalent−ionic character. Basic physical properties, such as lattice constant, bulk modulus, shear modulus, elastic constants, were calculated. The elastic modulus and Poisson ratio were also predicted. The results show that tetragonal phase BiOCuS is mechanically stable and behaves in a ductile manner.
Key words: BiOCuS; first principles; electronic structures; chemical bonding; elastic properties