Repository for paper: Relativistic Electronic Structure and Band Alignment of BiSI and BiSeI: Candidate Photovoltaic Materials
Optimised crystal structures of BiSI and BiSeI from density functional theory, calculated using the Vienna Ab initio Package (VASP).
The crystal structures of BiSI and BiSeI obtained by Haase-Wessel1 and Braun et al.2 were used as the starting point for the calculations.
We have optimised the structures using 4 different functionals: PBEsol, PBEsol + Grimme’s D3 dispersion correction (PBEsol+D3), PBE, and PBE+D3.
The final structures have been obtained following an iterative procedure where the ion positions, cell shape, and cell volume are allowed to change (ISIF = 3 in VASP) using a Quasi-Newton algorithm.
To open the .cif file, a viewer such as VESTA.
To run the POSCAR file: a VASP license, and suitable input INCAR, KPOINTS, and POTCAR files.
This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.
- W. Haase-Wessel, Die Kristallstruktur des Wismutsulfidjodids (BiSI), Naturwissenschaften, 60, 474-474 (1973) doi: 10.1007/BF00592859
- T. P. Braun and F. J. DiSalvo, Bismuth selenide iodide, Acta Cryst., 56, 1-2 (2000) doi: 10.1107/S0108270199016017