Multiscale Simulations Facilitate the Design of High‐Performance Perovskite Solar Cells

Abstract

: Organic‐inorganic hybrid perovskite solar cells (PSCs) have swiftly emerged as a prominent contender in the photovoltaic industry, owing to their unparalleled optoelectronic capabilities. Nevertheless, the commercial viability of organic‐inorganic hybrid PSCs is significantly hindered by their limited hygrothermal stability. Therefore, based on multiscale simulation technology, we systematically investigated the microscopic properties of CsPbBrxI3‐x (0 ≤ × ≤ 3) perovskite materials and the corresponding photovoltaic device performance. Multiscale simulation technology is numerical simulation method that combines the density functional theory (DFT) with finite element method (FEM). We first use DFT to study the energy band structure, density of states, and optoelectronic parameters of CsPbBrxI3‐x (0 ≤ × ≤ 3). Then, we use FEM to study the optical properties of all‐inorganic PSCs based on the results of DFT simulation. Finally, the bulk defect concentration (Nt) of the perovskite material, and the defect concentration between the perovskite and the charge transport layer on the photovoltaic performance of the device were calculated and analyzed using CsPbI3 PSCs as an example. We finally designed the CsPbI3 all‐inorganic PSCs with a theoretical efficiency of 22.65%. Our theoretical simulation methods and corresponding results present a groundbreaking approach to crafting highly efficient and exceptionally stable all‐inorganic PSCs.This article is protected by copyright. All rights reserved.