Fredy Mamani Gonzalo , Victor José Ramirez Rivera , Julio R. Sambrano , Maurício Jeomar Piotrowski , Efracio Mamani Flores
{"title":"二维Janus SbXI (X=S, Se, Te)单层的应变可调电子、光学和热电性质:第一性原理研究","authors":"Fredy Mamani Gonzalo , Victor José Ramirez Rivera , Julio R. Sambrano , Maurício Jeomar Piotrowski , Efracio Mamani Flores","doi":"10.1016/j.rinp.2025.108288","DOIUrl":null,"url":null,"abstract":"<div><div>The exploration of novel, atomically thin, and stable two-dimensional (2D) materials remains an important and active area of study, driving progress in both fundamental science and practical applications within contemporary materials research, particularly in electronic, thermoelectric, and optical domains. Through first-principles density functional theory (DFT) calculations, Three semiconducting Janus monolayers was systematically investigated: SbSI, SbSeI and SbTeI. The comprehensive analysis demonstrates excellent dynamical and energetic stability, indicating the feasibility of mechanical exfoliation for experimental realization. Electronic structure calculations reveal indirect bandgaps of 1.57 (2.12), 1.30 (1.80), and 1.22 (1.64) eV for SbSI, SbSeI, and SbTeI, respectively, using PBE (HSE06) functionals, with the SbSeI monolayer exhibiting an exceptional electron mobility of 213.96 cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>V<sup>−1</sup>s<sup>−1</sup>, surpassing that of the well-established MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. Remarkably, at 800 K, the SbSeI monolayer achieves outstanding thermoelectric performance, characterized by a figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) of 5.39, facilitated by an ultralow lattice thermal conductivity of 0.14 W/mK. Furthermore, upon application of +8% biaxial strain, the SbTeI monolayer displays notable optical properties, including a high reflectivity of 64.00% in the ultraviolet region (<span><math><mo>∼</mo></math></span> 250 nm) and an absorption coefficient of 121.98 × 10<span><math><msup><mrow></mrow><mrow><mn>4</mn></mrow></msup></math></span> cm<sup>−1</sup>. These findings underscore the significant potential of Janus SbXI (X = S, Se, Te) monolayers for next-generation energy conversion applications, offering promising avenues for efficient energy harvesting and thermal management while enabling novel functionalities in nanoscale optical devices.</div></div>","PeriodicalId":21042,"journal":{"name":"Results in Physics","volume":"74 ","pages":"Article 108288"},"PeriodicalIF":4.4000,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Strain-tunable electronic, optical and thermoelectric properties of two-dimensional Janus SbXI (X=S, Se, Te) monolayers: A first-principles study\",\"authors\":\"Fredy Mamani Gonzalo , Victor José Ramirez Rivera , Julio R. Sambrano , Maurício Jeomar Piotrowski , Efracio Mamani Flores\",\"doi\":\"10.1016/j.rinp.2025.108288\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The exploration of novel, atomically thin, and stable two-dimensional (2D) materials remains an important and active area of study, driving progress in both fundamental science and practical applications within contemporary materials research, particularly in electronic, thermoelectric, and optical domains. Through first-principles density functional theory (DFT) calculations, Three semiconducting Janus monolayers was systematically investigated: SbSI, SbSeI and SbTeI. The comprehensive analysis demonstrates excellent dynamical and energetic stability, indicating the feasibility of mechanical exfoliation for experimental realization. Electronic structure calculations reveal indirect bandgaps of 1.57 (2.12), 1.30 (1.80), and 1.22 (1.64) eV for SbSI, SbSeI, and SbTeI, respectively, using PBE (HSE06) functionals, with the SbSeI monolayer exhibiting an exceptional electron mobility of 213.96 cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>V<sup>−1</sup>s<sup>−1</sup>, surpassing that of the well-established MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. Remarkably, at 800 K, the SbSeI monolayer achieves outstanding thermoelectric performance, characterized by a figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) of 5.39, facilitated by an ultralow lattice thermal conductivity of 0.14 W/mK. Furthermore, upon application of +8% biaxial strain, the SbTeI monolayer displays notable optical properties, including a high reflectivity of 64.00% in the ultraviolet region (<span><math><mo>∼</mo></math></span> 250 nm) and an absorption coefficient of 121.98 × 10<span><math><msup><mrow></mrow><mrow><mn>4</mn></mrow></msup></math></span> cm<sup>−1</sup>. These findings underscore the significant potential of Janus SbXI (X = S, Se, Te) monolayers for next-generation energy conversion applications, offering promising avenues for efficient energy harvesting and thermal management while enabling novel functionalities in nanoscale optical devices.</div></div>\",\"PeriodicalId\":21042,\"journal\":{\"name\":\"Results in Physics\",\"volume\":\"74 \",\"pages\":\"Article 108288\"},\"PeriodicalIF\":4.4000,\"publicationDate\":\"2025-05-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Results in Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2211379725001822\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211379725001822","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Strain-tunable electronic, optical and thermoelectric properties of two-dimensional Janus SbXI (X=S, Se, Te) monolayers: A first-principles study
The exploration of novel, atomically thin, and stable two-dimensional (2D) materials remains an important and active area of study, driving progress in both fundamental science and practical applications within contemporary materials research, particularly in electronic, thermoelectric, and optical domains. Through first-principles density functional theory (DFT) calculations, Three semiconducting Janus monolayers was systematically investigated: SbSI, SbSeI and SbTeI. The comprehensive analysis demonstrates excellent dynamical and energetic stability, indicating the feasibility of mechanical exfoliation for experimental realization. Electronic structure calculations reveal indirect bandgaps of 1.57 (2.12), 1.30 (1.80), and 1.22 (1.64) eV for SbSI, SbSeI, and SbTeI, respectively, using PBE (HSE06) functionals, with the SbSeI monolayer exhibiting an exceptional electron mobility of 213.96 cmV−1s−1, surpassing that of the well-established MoS. Remarkably, at 800 K, the SbSeI monolayer achieves outstanding thermoelectric performance, characterized by a figure of merit () of 5.39, facilitated by an ultralow lattice thermal conductivity of 0.14 W/mK. Furthermore, upon application of +8% biaxial strain, the SbTeI monolayer displays notable optical properties, including a high reflectivity of 64.00% in the ultraviolet region ( 250 nm) and an absorption coefficient of 121.98 × 10 cm−1. These findings underscore the significant potential of Janus SbXI (X = S, Se, Te) monolayers for next-generation energy conversion applications, offering promising avenues for efficient energy harvesting and thermal management while enabling novel functionalities in nanoscale optical devices.
Results in PhysicsMATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY
CiteScore
8.70
自引率
9.40%
发文量
754
审稿时长
50 days
期刊介绍:
Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics.
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