Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH3CH2NH3GeI3: An emerging material for photovoltaic cell

Owing to high power conversion efficiency and low-cost, methyl-ammonium lead-based halide (viz. CH3NH3PbI3) Perovskites have been emerging as the innovative candidate in the development of optoelectronic devices. However, the toxic lead in these materials is a major hurdle in its commercialization. Thus, there is an urgent need to replace lead with an appropriate element. Ethyl-ammonium based lead-free hybrid halide perovskites may be an alternative photovoltaic (PV) absorber material with appropriate band gap, high stability and non-toxic properties. Herein, we have investigated structural, electronic, optical, thermoelectric and thermodynamic properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3 or EAGeI3) by full-potential augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code within the density functional theory (DFT). In this paper, we have found that EAGeI3 has direct band gap of 1.3 eV and high absorption coefficient greater than 104 cm−1 indicating its suitability as PV absorber material. We have also calculated thermoelectric coefficients as a function of carrier concentration, chemical potential and temperature. The thermodynamic calculations have been done within the quasi-harmonic approximation. As EAGeI3 has been studied first time for PV applications, the present study may open a new vista for more exhaustive experimental and theoretical investigations in search of non-toxic and eco-friendly PV materials. •Physical properties of ethylammonium germanium iodide (CH3CH2NH3GeI3).•EAGeI3 is a direct band gap semiconductor.•Thermoelectric coefficients as a function of carrier concentration.•Thermodynamic properties have been done within the quasi-harmonic approximation.