Study of high metal doped SnO2 for photovoltaic devices

Abstract

The objective of this paper uses first principles to find which high-valent metal X (Mo, Nb, Ta, Bi, Sb, W) doped SnO2 is more suitable doping systems as the Electronic Transport Layer (ETL) for perovskite solar cells (PSCs). The various physical properties of high metal X doped SnO2 were calculated by density functional theory (DFT). These physical properties include geometric structure, forming energy, electronic structure, optical properties, and electrical conductivity. The calculation results show that the respective doping systems' lattice parameters will change little, and all exhibit n-type metal characteristics after the high-valent metal X doped SnO2. Furthermore, in the visible light region, the higher optical transmission characteristics of SnO2 retained and even improved for Mo, Sb, W doped SnO2. Mo, W doped SnO2 exhibits smaller lattice distortion, higher optical permeability, and conductivity. In contrast to previous studies that only investigated the doping of SnO2 with individual elements, this text concludes that Mo- and W-doped SnO2 are most suitable for ETL applications by comparing the optoelectronic properties of SnO2 doped with different high-valent elements.