Thermoelectric and optoelectronic features of C- and N- doped CsZnBr3 halide perovskite for use in spin filter and energy efficient devices

IF 5.4 3区材料科学 Q2 CHEMISTRY, PHYSICAL

ACS Applied Energy Materials Pub Date : 2024-09-24 DOI:10.1016/j.optlastec.2024.111833

Archana , Ramesh Sharma , V. Revathi , Vipul Srivastava

{"title":"Thermoelectric and optoelectronic features of C- and N- doped CsZnBr3 halide perovskite for use in spin filter and energy efficient devices","authors":"Archana , Ramesh Sharma , V. Revathi , Vipul Srivastava","doi":"10.1016/j.optlastec.2024.111833","DOIUrl":null,"url":null,"abstract":"<div><div>Present study reports mainly thermoelectric and optical properties followed by its structural, electronic, magnetic properties of CsZnBr3 halide perovskite using full potential linearized augmented plane wave method in the framework of density functional theory. Further we analyzed the impact of C and N on CsZnBr3 for their electronic structure, magnetic nature, thermoelectric, and optical properties. CsZnBr3 under optimum conditions exhibits a non-magnetic phase, which interestingly upon doping of C and N, turns out to be ferromagnetic with magnetic moments of 3.0 and 2.0 μB for CsZnBr2C and CsZnBr2C, respectively. Furthermore, Semiconducting CsZnBr3 exhibits spin filter semiconductor nature with energy band gaps of 1.38↑ and 3.26↓ eV for CsZnBr2C and 2.72↑ and 1.67↓ eV for CsZnBr2N. These doped materials can be used in spintronics as spin-filter devices for lower power consumption leading to more energy-efficient electronics. The thermoelectric parameters as Seebeck coefficient, power factor, thermal conductivity and figure of merit are estimated using BoltzTrap code. The figure of merit value found enhanced from 0.88 to 1.06 with one orientation of spins for CsZnBr2C at high temperature, which suggests its potential use in thermoelectric applications. In optical reference photon energy can be absorbed in UV-region.</div></div>","PeriodicalId":4,"journal":{"name":"ACS Applied Energy Materials","volume":null,"pages":null},"PeriodicalIF":5.4000,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Energy Materials","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S003039922401291X","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Present study reports mainly thermoelectric and optical properties followed by its structural, electronic, magnetic properties of CsZnBr₃ halide perovskite using full potential linearized augmented plane wave method in the framework of density functional theory. Further we analyzed the impact of C and N on CsZnBr₃ for their electronic structure, magnetic nature, thermoelectric, and optical properties. CsZnBr₃ under optimum conditions exhibits a non-magnetic phase, which interestingly upon doping of C and N, turns out to be ferromagnetic with magnetic moments of 3.0 and 2.0 μ_B for CsZnBr₂C and CsZnBr₂C, respectively. Furthermore, Semiconducting CsZnBr₃ exhibits spin filter semiconductor nature with energy band gaps of 1.38↑ and 3.26↓ eV for CsZnBr₂C and 2.72↑ and 1.67↓ eV for CsZnBr₂N. These doped materials can be used in spintronics as spin-filter devices for lower power consumption leading to more energy-efficient electronics. The thermoelectric parameters as Seebeck coefficient, power factor, thermal conductivity and figure of merit are estimated using BoltzTrap code. The figure of merit value found enhanced from 0.88 to 1.06 with one orientation of spins for CsZnBr₂C at high temperature, which suggests its potential use in thermoelectric applications. In optical reference photon energy can be absorbed in UV-region.

查看原文本刊更多论文

掺杂 C 和 N 的 CsZnBr3 卤化物包晶的热电和光电特性，可用于自旋过滤器和高效节能设备

本研究主要报告了 CsZnBr3 卤化物包晶的热电性质和光学性质，随后在密度泛函理论框架内使用全电势线性化增强平面波方法报告了其结构、电子和磁性能。此外，我们还分析了 C 和 N 对 CsZnBr3 的电子结构、磁性、热电和光学特性的影响。在最佳条件下，CsZnBr3 显示出非磁性相，有趣的是，在掺入 C 和 N 后，CsZnBr2C 和 CsZnBr2C 变成了铁磁性，磁矩分别为 3.0 和 2.0 μB。此外，半导体 CsZnBr3 具有自旋滤波半导体性质，其能带隙分别为：CsZnBr2C 1.38↑ 和 3.26↓ eV，CsZnBr2N 2.72↑ 和 1.67↓ eV。这些掺杂材料可用作自旋电子学中的自旋滤波器件，从而降低功耗，提高电子器件的能效。利用 BoltzTrap 代码估算了塞贝克系数、功率因数、热导率和优点系数等热电参数。结果发现，在高温条件下，CsZnBr2C 的优点值从 0.88 提高到了 1.06，这表明它在热电应用方面具有潜力。在光学参考中，光子能量可在紫外线区域被吸收。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

ACS Applied Energy Materials Materials Science-Materials Chemistry

CiteScore

10.30

自引率

6.20%

发文量

1368

期刊介绍： ACS Applied Energy Materials is an interdisciplinary journal publishing original research covering all aspects of materials, engineering, chemistry, physics and biology relevant to energy conversion and storage. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important energy applications.