Computational studies on perovskite material for solar energy applications

Abstract

Metal halide perovskites with organic and inorganic constituent newlineelements have many favourable properties that put under intensive research newlinefocus for creating next generation solar cells. The methyl-ammonium lead newlineiodide Champion solar cells produce high efficiency at low temperature newlinesolution-based processing such as spin coating compared to the conventional newlinesilicon solar cells, which need very high temperatures for purification or newlineGallium-based solar cells which are scarce. The metal halide perovskites in newlinecomparison are based on widely available elements. newlineThe lead-based metal halide perovskites exhibit low effective mass newlineand high photon absorption. These materials not only enabled electron-hole newlinepair generation but also have high charge carrier conduction and lifetimes. newlineTheir simple production techniques render them printable on flexible substrates newlinewhich create a wide range of new products such as wearable energy generating newlinedevices. The drawback of the lead based hybrid perovskites is its toxicity and newlinelow environmental stability. newlineIn order to identify potential non-toxic hybrid perovskite materials newlinefor solar cell application, we have used advanced Density Functional Theory newline(DFT) based computations. DFT is an excellent tool to compute the properties newlineof materials which can be compared with experimental results. Hence, we have newlinestudied the properties of hybrid perovskites using advanced Density Functional newlineTheory (DFT) based computation. It also enables us to explore the unknown newlinecrystal structures and shines more light on the properties of materials such newlineas electronic structure, bandgap, optical absorption, effective mass of charge newlinecarriers, lattice vibration, etc. newline