Quasiparticle GW Calculations on Lead-Free Hybrid Germanium Iodide Perovskite CH₃NH₃GeI₃ for Photovoltaic Applications.

ABSTRACT: Lead-free organic-inorganic halide perovskites have gained much attention as nontoxic alternatives to CH₃NH₃PbI₃ in next-generation solar cells. In this study, we have examined the geometric and electronic properties of methylammonium germanium iodide CH₃NH₃GeI₃ using density functional theory. Identifying a suitable functional to accurately model the germanium halide perovskites is crucial to allow the theoretical investigation for tuning the optoelectronic properties. The performance of various functionals (PBE, PBE+D3, PBEsol, PBEsol+D3, HSE06, and HSE06+D3) has been evaluated for modelling the structure and properties. The calculation of electronic properties was further refined by using the quasiparticle GW metho

SUBMITTER: Umadevi D 

PROVIDER: S-EPMC6649274 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature