K. O. Obodo, C. Ouma, G. Gebreyesus, J. T. Obodo, M. Braun
{"title":"偶极子修正和自旋轨道耦合对二硫化钨单层的影响:硅第一性原理研究","authors":"K. O. Obodo, C. Ouma, G. Gebreyesus, J. T. Obodo, M. Braun","doi":"10.1109/OI.2018.8535859","DOIUrl":null,"url":null,"abstract":"The structural and electronic properties of tungsten dichalogenides compounds (WS2, WSe2, WTe2) were investigated from first principles calculations. We found that the structural and electronic properties changed both as a function of the dipole corrections and spin-orbit coupling (SOC). Comparing the calculated results with experimental values, we found that introducing SOC by itself in these 2D materials grossly underestimates the electronic band gap. Adding the self-consistent dipole correction results in larger electronic band gap for these tungsten dichalogenide compounds. Thus, the influence of dipole corrections in these 2D WX2 materials was found to be significant. The SOC are not relevant for these materials and care should be taken on application of these dipole corrections","PeriodicalId":331140,"journal":{"name":"2018 Open Innovations Conference (OI)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2018-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":"{\"title\":\"Effect of Dipole Corrections and Spin Orbit Coupling on Tungsten Dichalcogenides Monolayer: A in Silico First Principles Study\",\"authors\":\"K. O. Obodo, C. Ouma, G. Gebreyesus, J. T. Obodo, M. Braun\",\"doi\":\"10.1109/OI.2018.8535859\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural and electronic properties of tungsten dichalogenides compounds (WS2, WSe2, WTe2) were investigated from first principles calculations. We found that the structural and electronic properties changed both as a function of the dipole corrections and spin-orbit coupling (SOC). Comparing the calculated results with experimental values, we found that introducing SOC by itself in these 2D materials grossly underestimates the electronic band gap. Adding the self-consistent dipole correction results in larger electronic band gap for these tungsten dichalogenide compounds. Thus, the influence of dipole corrections in these 2D WX2 materials was found to be significant. The SOC are not relevant for these materials and care should be taken on application of these dipole corrections\",\"PeriodicalId\":331140,\"journal\":{\"name\":\"2018 Open Innovations Conference (OI)\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2018 Open Innovations Conference (OI)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/OI.2018.8535859\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2018 Open Innovations Conference (OI)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/OI.2018.8535859","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Effect of Dipole Corrections and Spin Orbit Coupling on Tungsten Dichalcogenides Monolayer: A in Silico First Principles Study
The structural and electronic properties of tungsten dichalogenides compounds (WS2, WSe2, WTe2) were investigated from first principles calculations. We found that the structural and electronic properties changed both as a function of the dipole corrections and spin-orbit coupling (SOC). Comparing the calculated results with experimental values, we found that introducing SOC by itself in these 2D materials grossly underestimates the electronic band gap. Adding the self-consistent dipole correction results in larger electronic band gap for these tungsten dichalogenide compounds. Thus, the influence of dipole corrections in these 2D WX2 materials was found to be significant. The SOC are not relevant for these materials and care should be taken on application of these dipole corrections