Photovoltaic functionality assessment of InPBi-based solar cells using a combination of density functional theory and finite element method analysis

IF 6 2区工程技术 Q2 ENERGY & FUELS

Solar Energy Pub Date : 2024-11-26 DOI:10.1016/j.solener.2024.113092

Neelesh Jain , Indranil Mal , Sadhna Singh , Dip Prakash Samajdar

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Abstract

This work reports the theoretical investigation of the effect of incorporation of dilute Bismuth (Bi) on the optical and electronic properties of zinc blende (ZB) phase Indium Phosphide (InP) using the full-potential linearized augmented plane wave (FP-LAPW) basis set, Perdew-Burke-Ernzerhof (PBE) exchange–correlation (XC) function, and the Tran Blaha modified Becke-Johnson (TB-mBJ) potential in the density functional theory (DFT) computational framework. The obtained results show that the introduction of large-sized Bi impurities into InP increases the lattice constant and reduces the bandgap by 52 meV/Bi%. We have also presented the design of an InP/InP_1−xBi_x/InP planar solar cell (SC) utilizing the computed optical and electronic properties of the investigated InP_1-xBi_x alloy to produce SC with an average absorptance of 65.14% and 62.91% with Bi incorporation of 3.125% and 6.25%, respectively, and an optical current density (J_opt) of 29.45 mA/cm² for Bi concentration of 6.25%. We also thoroughly analyzed two additional parameters, namely the electric field distribution and photogeneration rate. By adding 6.25% Bi into InP, we obtained a band gap of 1 eV, which is perfect for SC design. With this SC, we got the highest short-circuit current density (J_sc) of 23.23 mA/cm² and power conversion efficiency (PCE) of 14.53 %.

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结合密度泛函理论和有限元法分析评估 InPBi 太阳能电池的光伏功能

这项研究报告了在密度泛函理论（DFT）计算框架中，利用全电位线性化增强平面波（FP-LAPW）基集、Perdew-Burke-Ernzerhof（PBE）交换相关（XC）函数和 Tran Blaha 修正贝克-约翰逊（TB-mBJ）电位，对稀释铋（Bi）的加入对锌混合物（ZB）相磷化铟（InP）的光学和电子特性的影响进行的理论研究。结果表明，在 InP 中引入大尺寸 Bi 杂质会增加晶格常数，并将带隙降低 52 meV/Bi%。我们还介绍了 InP/InP1-xBix/InP 平面太阳能电池（SC）的设计，利用所研究的 InP1-xBix 合金的计算光学和电子特性，在掺入 3.125% 和 6.25% 的 Bi 时，SC 的平均吸收率分别为 65.14% 和 62.91%，在掺入 6.25% 的 Bi 时，光电流密度（Jopt）为 29.45 mA/cm2。我们还深入分析了另外两个参数，即电场分布和光生成率。通过在 InP 中添加 6.25% 的 Bi，我们获得了 1 eV 的带隙，非常适合 SC 设计。利用这种 SC，我们获得了最高的短路电流密度（Jsc），达到 23.23 mA/cm2，功率转换效率（PCE）达到 14.53%。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solar Energy 工程技术-能源与燃料

CiteScore

13.90

自引率

9.00%

发文量

审稿时长

47 days

期刊介绍： Solar Energy welcomes manuscripts presenting information not previously published in journals on any aspect of solar energy research, development, application, measurement or policy. The term "solar energy" in this context includes the indirect uses such as wind energy and biomass