{"title":"利用应变工程定制单层 ReS2 的电子和光学特性","authors":"Priyanka , Ritu , Vinod Kumar , Ramesh Kumar , Fakir Chand","doi":"10.1016/j.micrna.2024.207873","DOIUrl":null,"url":null,"abstract":"<div><p>In the present work, impact of various mechanical strains on the optoelectronic properties of monolayer ReS<sub>2</sub> (<em>m</em>-ReS<sub>2</sub>) are investigated by using density functional theory. The bandgap of monolayer is determined to be 1.44 eV and 1.31 eV when computed using PBE and PBE + SOC methods. The monolayer displays outstanding electronic and optical tunability under biaxial compressive and shear strains. Under strain variations of 0 %–8 %, the bandgap for biaxial compression varies from 1.44 eV (1.31 eV) to 0.54 eV (0 eV), whereas for shear xx-yy strains, it varies from 1.44 eV (1.31 eV) to 0.34 eV (0.28 eV) when calculated using PBE (PBE + SOC) methods. A semiconductor-to-metal transition is observed for higher values of biaxial compressive strain. A pronounced impact of strain on the optical characteristics is likewise observed. We noticed that the absorption edge of monolayer ReS<sub>2</sub> shifts from 1.32 eV to 0.50 eV with a 0 %–8 % increase in biaxial compression, leading to an 11 % red shift in wavelength per 1 % strain change. Moreover, high optical absorption (5 × 10<sup>5</sup> cm<sup>−1</sup>), lying from infrared to UV region is observed. The present study points out that strain engineering can be an efficient tool for modifying both the electronic and optical properties of <em>m</em>-ReS<sub>2</sub> and may open new avenues for using this material in future optoelectronic applications.</p></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Tailoring the electronic and optical properties of ReS2 monolayer using strain engineering\",\"authors\":\"Priyanka , Ritu , Vinod Kumar , Ramesh Kumar , Fakir Chand\",\"doi\":\"10.1016/j.micrna.2024.207873\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the present work, impact of various mechanical strains on the optoelectronic properties of monolayer ReS<sub>2</sub> (<em>m</em>-ReS<sub>2</sub>) are investigated by using density functional theory. The bandgap of monolayer is determined to be 1.44 eV and 1.31 eV when computed using PBE and PBE + SOC methods. The monolayer displays outstanding electronic and optical tunability under biaxial compressive and shear strains. Under strain variations of 0 %–8 %, the bandgap for biaxial compression varies from 1.44 eV (1.31 eV) to 0.54 eV (0 eV), whereas for shear xx-yy strains, it varies from 1.44 eV (1.31 eV) to 0.34 eV (0.28 eV) when calculated using PBE (PBE + SOC) methods. A semiconductor-to-metal transition is observed for higher values of biaxial compressive strain. A pronounced impact of strain on the optical characteristics is likewise observed. We noticed that the absorption edge of monolayer ReS<sub>2</sub> shifts from 1.32 eV to 0.50 eV with a 0 %–8 % increase in biaxial compression, leading to an 11 % red shift in wavelength per 1 % strain change. Moreover, high optical absorption (5 × 10<sup>5</sup> cm<sup>−1</sup>), lying from infrared to UV region is observed. The present study points out that strain engineering can be an efficient tool for modifying both the electronic and optical properties of <em>m</em>-ReS<sub>2</sub> and may open new avenues for using this material in future optoelectronic applications.</p></div>\",\"PeriodicalId\":100923,\"journal\":{\"name\":\"Micro and Nanostructures\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-05-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Micro and Nanostructures\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2773012324001225\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Micro and Nanostructures","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2773012324001225","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究利用密度泛函理论研究了各种机械应变对单层 ReS2(m-ReS2)光电特性的影响。使用 PBE 和 PBE + SOC 方法计算得出单层的带隙分别为 1.44 eV 和 1.31 eV。在双轴压缩和剪切应变下,单层薄膜显示出卓越的电子和光学可调性。在应变变化率为 0%-8% 的情况下,双轴压缩带隙从 1.44 eV (1.31 eV) 到 0.54 eV (0eV),而在 xx-yy 剪切应变下,使用 PBE(PBE + SOC)方法计算的带隙从 1.44 eV (1.31 eV) 到 0.34 eV (0.28 eV)。双轴压缩应变值越高,半导体向金属的转变越明显。同样,我们还观察到应变对光学特性的明显影响。我们注意到,当双轴压缩率增加 0%-8% 时,单层 ReS2 的吸收边沿会从 1.32 eV 移至 0.50 eV,每 1% 的应变变化会导致 11% 的波长红移。此外,还观察到从红外线到紫外线区域的高光学吸收(5 × 105 cm-1)。本研究指出,应变工程是改变 m-ReS2 电子和光学特性的有效工具,并可能为这种材料在未来光电应用中的使用开辟新途径。
Tailoring the electronic and optical properties of ReS2 monolayer using strain engineering
In the present work, impact of various mechanical strains on the optoelectronic properties of monolayer ReS2 (m-ReS2) are investigated by using density functional theory. The bandgap of monolayer is determined to be 1.44 eV and 1.31 eV when computed using PBE and PBE + SOC methods. The monolayer displays outstanding electronic and optical tunability under biaxial compressive and shear strains. Under strain variations of 0 %–8 %, the bandgap for biaxial compression varies from 1.44 eV (1.31 eV) to 0.54 eV (0 eV), whereas for shear xx-yy strains, it varies from 1.44 eV (1.31 eV) to 0.34 eV (0.28 eV) when calculated using PBE (PBE + SOC) methods. A semiconductor-to-metal transition is observed for higher values of biaxial compressive strain. A pronounced impact of strain on the optical characteristics is likewise observed. We noticed that the absorption edge of monolayer ReS2 shifts from 1.32 eV to 0.50 eV with a 0 %–8 % increase in biaxial compression, leading to an 11 % red shift in wavelength per 1 % strain change. Moreover, high optical absorption (5 × 105 cm−1), lying from infrared to UV region is observed. The present study points out that strain engineering can be an efficient tool for modifying both the electronic and optical properties of m-ReS2 and may open new avenues for using this material in future optoelectronic applications.