{"title":"Computational insights into structural, electronic, optical and thermoelectric features of ternary chalcogenide Ca2GeX4 (X=S, Se, Te) compounds","authors":"","doi":"10.1016/j.mssp.2024.108895","DOIUrl":null,"url":null,"abstract":"<div><p>The advancements in materials engineering for clean energy and greenhouse gas reduction has attracted global attention. Furthermore, the distinct electrical and optical properties of ternary chalcogenides are critical for their application in solar energy conversion. In this study, the electronic, optical, thermodynamic, and thermoelectric transport properties of the ternary chalcogenide Ca<sub>2</sub>GeX<sub>4</sub> (X = S, Se, and Te) compounds are comprehensively investigated using the density functional theory-based WIEN2k package. The findings indicate that ternary chalcogenide Ca<sub>2</sub>GeX<sub>4</sub> compounds possess substantial band gaps and display strong covalent bonding characteristics. Analysis of the density of states reveals minimal impact from S-s and S-p states, while highlighting the significance of Ca-s and Ge-s states. The investigated materials show significant UV absorption with reflectance between 30 and 40 % which peaks at 13.5 eV at about 65 %, confirming the optical properties of the ternary chalcogenide Ca<sub>2</sub>GeX<sub>4</sub>. The positive Seebeck coefficient suggests that holes are the primary charge carriers in tested materials, with thermal energy rising in accordance with the chalcogenide's atomic number. Several thermoelectric properties that demonstrate the suitability of these materials for thermoelectric applications were also discussed. Overall, the findings confirm the thermoelectric and optoelectronic properties of Ca<sub>2</sub>GeX<sub>4</sub> materials, which may facilitate the creation and development of effective optoelectronic devices.</p></div>","PeriodicalId":18240,"journal":{"name":"Materials Science in Semiconductor Processing","volume":null,"pages":null},"PeriodicalIF":4.2000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Science in Semiconductor Processing","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1369800124007911","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
引用次数: 0
Abstract
The advancements in materials engineering for clean energy and greenhouse gas reduction has attracted global attention. Furthermore, the distinct electrical and optical properties of ternary chalcogenides are critical for their application in solar energy conversion. In this study, the electronic, optical, thermodynamic, and thermoelectric transport properties of the ternary chalcogenide Ca2GeX4 (X = S, Se, and Te) compounds are comprehensively investigated using the density functional theory-based WIEN2k package. The findings indicate that ternary chalcogenide Ca2GeX4 compounds possess substantial band gaps and display strong covalent bonding characteristics. Analysis of the density of states reveals minimal impact from S-s and S-p states, while highlighting the significance of Ca-s and Ge-s states. The investigated materials show significant UV absorption with reflectance between 30 and 40 % which peaks at 13.5 eV at about 65 %, confirming the optical properties of the ternary chalcogenide Ca2GeX4. The positive Seebeck coefficient suggests that holes are the primary charge carriers in tested materials, with thermal energy rising in accordance with the chalcogenide's atomic number. Several thermoelectric properties that demonstrate the suitability of these materials for thermoelectric applications were also discussed. Overall, the findings confirm the thermoelectric and optoelectronic properties of Ca2GeX4 materials, which may facilitate the creation and development of effective optoelectronic devices.
期刊介绍:
Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy.
Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications.
Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.