Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-05-04 DOI:10.1016/j.jpcs.2025.112829

Nazia Iram , Ramesh Sharma , Javed Ahmad , Saba Khalid , Meznah M. Alanazi

{"title":"Theoretical investigation on the multifunctional attributes of RhHfX (X=P, As) half Heusler semiconductor for advanced technological applications","authors":"Nazia Iram , Ramesh Sharma , Javed Ahmad , Saba Khalid , Meznah M. Alanazi","doi":"10.1016/j.jpcs.2025.112829","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, the structural, mechanical, optoelectronic, and thermoelectric properties of RhHfX (X = P, As) Half-Heusler compounds were systematically analyzed using density functional theory within the FP-LAPW framework, along with Boltzmann transport calculations as implemented in the WIEN2k code. These semiconductors' structural stability was shown by the cohesive energy and formation enthalpy. With a B/G ratio >1.75, the results showed that RhHfX confirmed mechanical stability with significant anisotropy and revealed the ductile character. RhHfP/As is identified as a direct-bandgap semiconductor with a narrow bandgap gap of 1.038/0.596 eV within TB-mBJ. Optical analysis suggests strong photocatalytic capabilities, demonstrated by significant absorption in the visible light range. At room temperature, highest Seebeck coefficient measured for RhHfAs is 244 μV/K. According to the study, RhHfX (X = P, As) has encouraging potential uses in the optoelectronic and thermoelectric domains.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112829"},"PeriodicalIF":4.3000,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369725002811","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

Abstract

In this work, the structural, mechanical, optoelectronic, and thermoelectric properties of RhHfX (X = P, As) Half-Heusler compounds were systematically analyzed using density functional theory within the FP-LAPW framework, along with Boltzmann transport calculations as implemented in the WIEN2k code. These semiconductors' structural stability was shown by the cohesive energy and formation enthalpy. With a B/G ratio >1.75, the results showed that RhHfX confirmed mechanical stability with significant anisotropy and revealed the ductile character. RhHfP/As is identified as a direct-bandgap semiconductor with a narrow bandgap gap of 1.038/0.596 eV within TB-mBJ. Optical analysis suggests strong photocatalytic capabilities, demonstrated by significant absorption in the visible light range. At room temperature, highest Seebeck coefficient measured for RhHfAs is 244 μV/K. According to the study, RhHfX (X = P, As) has encouraging potential uses in the optoelectronic and thermoelectric domains.

查看原文本刊更多论文

RhHfX （X=P, As）半Heusler半导体多功能特性的理论研究

在这项工作中，RhHfX (X = P, As) Half-Heusler化合物的结构、机械、光电和热电性质在FP-LAPW框架内使用密度泛函理论进行了系统的分析，并在WIEN2k代码中实现了玻尔兹曼输运计算。用内聚能和生成焓表征了这些半导体的结构稳定性。结果表明，在B/G比值为1.75的情况下，RhHfX具有明显的各向异性，具有良好的力学稳定性和延性。RhHfP/As在TB-mBJ范围内具有1.038/0.596 eV的窄带隙，是一种直接带隙半导体。光学分析表明其具有很强的光催化能力，在可见光范围内具有显著的吸收。室温下测得的rhhfa最高塞贝克系数为244 μV/K。根据这项研究，RhHfX （X = P, As）在光电和热电领域具有令人鼓舞的潜在用途。

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

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.