Comprehensive Modeling of High‐Performance All‐Inorganic Cs2TiBr6‐Based Perovskite Solar Cells

IF 1.5 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-07-04 DOI:10.1002/pssb.202400247

Sujit Kumar, Jasil Thiyyakkandy, Ashish Kumar Yadav, Valippurath Vinturaj, Vivek Garg, Sudheendra Prabhu, Sushil Kumar Pandey

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Abstract

The perovskites are desirable materials for photovoltaic and other renewable green energy technologies. Lead‐based perovskite solar cells (PSC) have recently gained considerable attention due to the abrupt rise in power conversion efficiency, but lead's well‐known toxicity prevents its large‐scale commercialization. One compelling option is Cs2TiBr6, which offers a nontoxic alternative. Herein, the electronic and optical characteristics of Cs2TiBr6 absorber material using density functional theory employing the WIEN2K tool are investigated. The energy band structure of Cs2TiBr6 shows an indirect bandgap of 2.2 eV. Additionally, optical properties are calculated, and the suitability of this material as an absorber for indoor and outdoor photovoltaic devices is investigated. The Cs2TiBr6 material has a peak absorption coefficient of 39.57 × 104 cm−1 and optical conductivity of 1.98 × 1015s−1, demonstrating its suitability as an absorber material. After that, a PSC is modeled using SCAPS‐1D by using the computed parameters. The performance of the modeled perovskite is enhanced by optimization of various parameters, resulting in the achievement of a high‐performance Cs2TiBr6‐based PSC, boasting a power conversion efficiency of 19.9% for air mass AM1.5 G spectra and power conversion efficiency of 16.76% for light emitting diode and 17.18% for incandescent light for indoor light conditions.

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基于 Cs2TiBr6 的高性能全无机 Perovskite 太阳能电池的综合建模

过氧化物是光伏和其他可再生绿色能源技术的理想材料。铅基透辉石太阳能电池（PSC）最近因功率转换效率的突然提高而备受关注，但铅众所周知的毒性阻碍了它的大规模商业化。Cs2TiBr6 是一种令人信服的选择，它提供了一种无毒的替代品。本文采用 WIEN2K 工具，利用密度泛函理论研究了 Cs2TiBr6 吸收材料的电子和光学特性。Cs2TiBr6 的能带结构显示出 2.2 eV 的间接带隙。此外，还计算了该材料的光学特性，并研究了其作为室内和室外光伏设备吸收剂的适用性。Cs2TiBr6 材料的峰值吸收系数为 39.57 × 104 cm-1，光导率为 1.98 × 1015s-1，证明了其作为吸收材料的适用性。随后，利用计算得出的参数，使用 SCAPS-1D 对 PSC 进行建模。通过优化各种参数，提高了所建模的透视石的性能，最终获得了一种基于 Cs2TiBr6 的高性能 PSC，其在空气质量 AM1.5 G 光谱下的功率转换效率为 19.9%，在室内光照条件下，发光二极管的功率转换效率为 16.76%，白炽灯的功率转换效率为 17.18%。

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来源期刊

Physica Status Solidi B-basic Solid State Physics 物理-物理：凝聚态物理

CiteScore

3.30

自引率

6.20%

发文量

321

审稿时长

2 months

期刊介绍： physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.