Structural, optoelectronic and thermodynamic characteristic of orthorhombic SnZrCH3(CH=S, Se) compounds: Insights from DFT computations

Ben Bellil N., Litimein F., Khachai H., Khenata R., Abdiche A., Güler E., ...More

MATERIALS TODAY COMMUNICATIONS, vol.27, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 27
  • Publication Date: 2021
  • Doi Number: 10.1016/j.mtcomm.2021.102427
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Keywords: DFT, FP-LAPW, SnZrS3, SnZrSe3, Optoelectronic properties, Thermodynamic properties, CHALCOGENIDE PEROVSKITES, SOLIDS
  • Ankara Haci Bayram Veli University Affiliated: Yes


In this research work, a study on the structural, optoelectronic, and thermodynamics properties of the SnZrCH3 (CH = S, Se) compounds is presented. The study is performed by the "full potential linearized augmented plane wave plus local orbitals (FP-(LAPW + lo)) method framed within density functional theory (DFT). To treat with exchange-correlation energy/potential, different approximations; local density approximation (LDA), generalized approximation (GGA) by Wu and Cohen (WC) named as (WC-GGA) are used toestimate structural properties such as lattice constants, bulk moduli,and related results of pressure derivative. Besides that Engel Vosko's approach of GGA named as (EV-GGA) and Becke-Johnson modified form of exchange-correlation potential (mBJ-GGA) is also used to obtain reliable results of the electronic and optical properties. Our calculations of electronic band structures and density of states endorse both compounds of indirect bandgapnature withbandgap energy 1.054 eV and 0.531 eV for SnZrS3 and SnZrSe3, respectively at the level of mBJ-GGA. Our calculations of the optical absorption parameters show the highest values of absorption coefficients in the ultraviolet (UV) region, attributed to localized Zirconium states lying in the lower region of the conduction band. Hence, our findings show that both SnZrS3 and SnZrSe3 compounds are potential candidates for photovoltaic applications. Moreover, the pressure effects on the lattice constants, heat capacities, thermal expansion coefficients, entropy, and Debye temperature are also explored using the quasi-harmonic Debye model.