First-principles study on structural, mechanical and optoelectronic properties of lead-free mixed Ge–Sn hybrid organic-inorganic perovskites

Data-driven design of novel halide perovskite alloys

“…A quick survey of more than 50 journal articles 22–79 on ABX 3 halide perovskites with mixed compositions ( i.e. , alloying at A, B, and/or X sites) revealed that (a) 66% reported experimental data and 44% reported computational properties; (b) 44% involved A-site mixing, 44% involved B-site mixing, and 52% involved X-site mixing; and (c) a wide variety of properties such as band gaps, effective masses, exciton binding energies, photoluminescence spectra, and photon conversion efficiencies are studied and reported.…”

Rational design of mixed Sn–Ge based hybrid halide perovskites for optoelectronic applications: a first principles study

“…53,54 It has also been reported that the higher value of ε indicates that the material can hold large quantities of charge for longer period of time which in turn enhances the photovoltaic performance of semiconducting materials. 55,56 The real part of dielectric function ( ε 1 ) is a measure of the polarization of the material and the imaginary dielectric function ( ε 2 ) is a measure of the rate of losses of the radiation energy. 57 Besides, the real part of dielectric function also expresses the change in wavelength of electromagnetic spectrum compared to vacuum and the imaginary part describes the absorption.…”

A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation

“…The Cambridge Serial Total Energy Package (CASTEP) was used to perform density functional theory (DFT) calculation using the plane-wave ultrasoft pseudopotential. [15] The contribution to OE behavior was studied by considering lead (Pb) and iodine (I) valance electrons. For the exchange-correlation correction, the generalized gradient approximation of the Perdew-Burke-Ernzerhof method was utilized.…”