{"title":"外加电场和原子掺杂对单层 SnSe2 光电特性的调制","authors":"Mengting Ma , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2024.122591","DOIUrl":null,"url":null,"abstract":"<div><p>Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe<sub>2</sub>. The calculation results show that intrinsic SnSe<sub>2</sub> is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe<sub>2</sub> system and becomes more stable. The N-doped SnSe<sub>2</sub> system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe<sub>2</sub> system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe<sub>2</sub> doped system.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"750 ","pages":"Article 122591"},"PeriodicalIF":2.1000,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping\",\"authors\":\"Mengting Ma , Guili Liu , Guoying Zhang\",\"doi\":\"10.1016/j.susc.2024.122591\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe<sub>2</sub>. The calculation results show that intrinsic SnSe<sub>2</sub> is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe<sub>2</sub> system and becomes more stable. The N-doped SnSe<sub>2</sub> system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe<sub>2</sub> system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe<sub>2</sub> doped system.</p></div>\",\"PeriodicalId\":22100,\"journal\":{\"name\":\"Surface Science\",\"volume\":\"750 \",\"pages\":\"Article 122591\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-08-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surface Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0039602824001420\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602824001420","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
基于第一性原理,我们计算了外加电场和掺杂 X(X = N、P、As、Sb)原子对单层二维材料 SnSe2 的光电特性和声子色散的影响。计算结果表明,本征 SnSe2 是一种带隙值为 0.884 eV 的半导体。X原子的掺杂提高了单层SnSe2体系的能带可调性,并变得更加稳定。掺杂 N 的 SnSe2 系统结构最稳定,掺杂性能最好。当在 N 掺杂体系表面施加 0.3 V/Å 的电场强度时,该体系的能带间隙增大。当电场强度从 0.3 V/Å 继续增加到 0.9 V/Å 时,能隙逐渐减小。当施加的电场强度为 0.9 V/Å 时,该体系从半导体特性转变为金属特性。就光学特性而言,外加电场提高了系统的静态折射率,光电导的虚部增加,能量损失函数降低,光吸收性能改善。外加电场成功地提高了 SnSe2 系统的光学性能。外加电场强度为 0.9 V/Å 的掺杂 N 系统具有最佳的光学性能。这为探索基于掺杂 SnSe2 系统的光电器件提供了一条新途径。
Modulation of monolayer SnSe2 optoelectronic properties by applied electric field and atomic doping
Based on the first principles, we have calculated the influence of the applied electric field and doped X (X = N, P, As, Sb) atoms on the optoelectronic properties and phonon dispersion of the monolayer 2D material SnSe2. The calculation results show that intrinsic SnSe2 is a semiconductor with a band gap value of 0.884 eV. The doping of X atoms improves the energy band tunability of the monolayer SnSe2 system and becomes more stable. The N-doped SnSe2 system has the most stable structure and the best doping performance. When the electric field strength of 0.3 V/Å is applied on the surface of the N-doped system, the band gap of the system increases. The energy gap gradually decreases when the electric field strength continues to increase from 0.3 V/Å to 0.9 V/Å. At an applied electric field strength of 0.9 V/Å, the system changes from semiconductor to metallic properties. As far as the optical properties are concerned, the applied electric field increases the static refractive index of the system, the imaginary part of the photoconductivity increases, the energy loss function decreases, and the light absorption performance improves. The applied electric field successfully enhanced the optical properties of the SnSe2 system. The applied electric field strength of 0.9 V/Å doped N system has the best optical properties. This provides a new way to explore the optoelectronic devices based on the SnSe2 doped system.
期刊介绍:
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.