Exploring CuX (X=Br, I) monolayers for energy harvesting applications: A first principles approach

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-10-01 DOI:10.1016/j.jpcs.2025.113255

Rekha Rani , Poonam Chauhan , M.M. Sinha

{"title":"Exploring CuX (X=Br, I) monolayers for energy harvesting applications: A first principles approach","authors":"Rekha Rani , Poonam Chauhan , M.M. Sinha","doi":"10.1016/j.jpcs.2025.113255","DOIUrl":null,"url":null,"abstract":"<div><div>Semiconductor materials with moderate band gap, high carrier mobility can be treated as efficient and sustainable resources of energy. Here a systematic study of CuX (X = Br, I) monolayers have been done by employing the first -principles calculation. Monolayers are found energetically and dynamically stable. After performing the stability analysis, structural, electronic, thermoelectric and optoelectronic properties have been investigated. PBE (HSE06) functional computed electronic band structure indicates the direct band gap semiconducting behaviour of these monolayers. The band gap value for CuX (X = Br, I) monolayers are 1.58 (3.16) eV and 2.04 (3.34) eV respectively. Carrier mobility and relaxation time for monolayers are calculated by using deformation potential theory. High Carrier mobility for electron (hole) 297.5 (76.47) cm<sup>2</sup>V<sup>−1</sup>s<sup>−1</sup> has been found for tetragonal structured CuBr monolayer. Variation of transport parameters like Seebeck coefficient (S), electrical conductivity (σ) and electronic thermal conductivity (к<sub>e</sub>) with respect to the chemical potential have been study by using BoltzTraP code. Thermoelectric properties reveal a high value of power factor 12.18 (4.08) mWm<sup>−1</sup>K<sup>−2</sup> for n(p) type doping for CuBr monolayer. Electronic thermoelectric figure of merit (ZT<sub>e</sub>) for CuX (X = Br, I) monolayers is found to be ∼1 which indicate the potential applications of monolayers in the thermoelectric field. We have also investigated the optoelectronic properties of CuX (X = Br, I) monolayers. Absorbance peak for above mentioned monolayers lies in the UV range which indicates potential application for optoelectronic devices. For the sake of applications in energy harvesting devices, the power conversion efficiency (PCE) for the heterostructure monolayers has been calculated. High power conversion efficiency of 10.92 % has been obtained for the CuBr/CaHI heterostructures monolayer which indicate the potential application in the field of solar cells. The present study indicates the potential application of proposed monolayers in the various energy harvesting applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113255"},"PeriodicalIF":4.9000,"publicationDate":"2025-10-01","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/S0022369725007085","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

Semiconductor materials with moderate band gap, high carrier mobility can be treated as efficient and sustainable resources of energy. Here a systematic study of CuX (X = Br, I) monolayers have been done by employing the first -principles calculation. Monolayers are found energetically and dynamically stable. After performing the stability analysis, structural, electronic, thermoelectric and optoelectronic properties have been investigated. PBE (HSE06) functional computed electronic band structure indicates the direct band gap semiconducting behaviour of these monolayers. The band gap value for CuX (X = Br, I) monolayers are 1.58 (3.16) eV and 2.04 (3.34) eV respectively. Carrier mobility and relaxation time for monolayers are calculated by using deformation potential theory. High Carrier mobility for electron (hole) 297.5 (76.47) cm²V⁻¹s⁻¹ has been found for tetragonal structured CuBr monolayer. Variation of transport parameters like Seebeck coefficient (S), electrical conductivity (σ) and electronic thermal conductivity (к_e) with respect to the chemical potential have been study by using BoltzTraP code. Thermoelectric properties reveal a high value of power factor 12.18 (4.08) mWm⁻¹K⁻² for n(p) type doping for CuBr monolayer. Electronic thermoelectric figure of merit (ZT_e) for CuX (X = Br, I) monolayers is found to be ∼1 which indicate the potential applications of monolayers in the thermoelectric field. We have also investigated the optoelectronic properties of CuX (X = Br, I) monolayers. Absorbance peak for above mentioned monolayers lies in the UV range which indicates potential application for optoelectronic devices. For the sake of applications in energy harvesting devices, the power conversion efficiency (PCE) for the heterostructure monolayers has been calculated. High power conversion efficiency of 10.92 % has been obtained for the CuBr/CaHI heterostructures monolayer which indicate the potential application in the field of solar cells. The present study indicates the potential application of proposed monolayers in the various energy harvesting applications.

查看原文本刊更多论文

探索用于能量收集应用的CuX （X=Br， I）单层：第一性原理方法

具有中等带隙、高载流子迁移率的半导体材料可被视为高效和可持续的能源资源。本文采用第一性原理计算方法对CuX （X = Br， I）单分子层进行了系统的研究。单层膜在能量和动态上都是稳定的。在进行稳定性分析之后，研究了结构、电子、热电和光电性能。PBE （HSE06）功能计算电子带结构表明了这些单层的直接带隙半导体行为。CuX （X = Br， I）单层带隙值分别为1.58 (3.16)eV和2.04 (3.34)eV。利用变形势理论计算了单分子层载流子迁移率和弛豫时间。在四边形结构的cur单层中发现了297.5 (76.47)cm2V−1s−1的高载流子迁移率。用BoltzTraP程序研究了输运参数塞贝克系数(S)、电导率（σ）和电子导热系数（кe）随化学势的变化。n(p)型cur单层掺杂的热电性能显示出较高的功率因数12.18 (4.08)mWm−1K−2。发现CuX （X = Br， I）单层的电子热电优值（ZTe）为~ 1，这表明单层在热电领域的潜在应用。我们还研究了CuX （X = Br， I）单层膜的光电性能。上述单层膜的吸光度峰位于紫外范围内，表明其在光电器件中的潜在应用。为了在能量收集装置中的应用，计算了异质结构单层的功率转换效率（PCE）。CuBr/CaHI异质结构单层光能转换效率高达10.92%，在太阳能电池领域具有广阔的应用前景。本研究表明了所提出的单层膜在各种能量收集应用中的潜在应用。

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.