American Chemical Society
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Performance Analysis of Perovskite Solar Cells Using DFT-Extracted Parameters of Metal-Doped TiO2 Electron Transport Layer

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journal contribution
posted on 2021-06-11, 20:07 authored by Sadiq Shahriyar Nishat, Md. Jayed Hossain, Faiyaz Elahi Mullick, Alamgir Kabir, Shaestagir Chowdhury, Sharnali Islam, Mainul Hossain
The performance of perovskite solar cells (PSCs) depends heavily on the electronic and optical properties of the electron transport layer (ETL). Density functional theory (DFT) uses a quantum-mechanical approach to accurately predict the properties of different layers in PSCs, including the ETL. Titanium dioxide (TiO2) is a widely used material for the ETL in PSCs. In this work, we use first-principles calculations based on DFT to obtain the electronic and optical properties of pristine rutile TiO2 and TiO2 doped with tin (Sn) and zinc (Zn). DFT-extracted carrier mobility, band gap, and the absorption spectrum of TiO2 are used in the SCAPS-1D device simulator to evaluate the performance of the solar cell device, with respect to dopant concentration and thickness of TiO2. PSCs with 3.125 mol % Sn-doped TiO2 achieve a maximum power conversion efficiency (PCE) of 17.14 versus 13.70% with undoped TiO2. We have also compared the performance of PSCs with Sn-doped and Zn-doped TiO2. For the same dopant concentration, Sn-doped TiO2 offers 0.63% higher PCE than the Zn-doped counterpart. The results are in good agreement with reported experimental findings and provide a reliable means of evaluating PSC performance by combining first-principles (DFT) calculations with conventional device simulations.