First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4 |
| |
Authors: | Xiancong He Honglie Shen |
| |
Institution: | a College of Materials Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China b Department of Materials Science and Engineering, Nanjing Institute of Technology, Nanjing, 211167, China |
| |
Abstract: | The lattice constants and elastic constants of the kesterite-type Cu2ZnSnS4 have been calculated using density-functional theory (DFT). The calculated lattice constants are in good agreement with the experimental data. The calculated elastic constants indicate that the bonding strength along the 1 0 0] and 0 1 0] directions is as strong as the one along the 0 0 1] direction. The high B/G ratio shows that the kesterite-type Cu2ZnSnS4 compound has ductile behavior. Finally, using the Debye model, the volume, bulk modulus and heat capacity as a function of temperature for the kesterite-type CZTS have been estimated at different pressures. The Debye temperature and Gruneisen parameter are 157 K and 2.28 at 300 K temperature, respectively. The present results can give some information for the design of the kesterite-type CZTS compounds, and these can also be used to stimulate future experimental and theoretical work. |
| |
Keywords: | First-principles Elastic constant Thermo-physical properties Cu2ZnSnS4 |
本文献已被 ScienceDirect 等数据库收录! |
|