Effect of Dipole Corrections and Spin Orbit Coupling on Tungsten Dichalcogenides Monolayer: A in Silico First Principles Study

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dc.contributor.authorObodo, K.O.
dc.contributor.authorOuma, C.N.M.
dc.contributor.authorGebreyesus, G
dc.contributor.authorObodo, J.T.
dc.contributor.authorBraun, M.
dc.date.accessioned2019-06-18T09:45:30Z
dc.date.available2019-06-18T09:45:30Z
dc.date.issued2018-11
dc.description.abstractThe structural and electronic properties of tungsten dichalogenides compounds (WS 2 , WSe 2 , WTe 2 ) 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 WX 2 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.en_US
dc.identifier.urihttp://ugspace.ug.edu.gh/handle/123456789/30885
dc.language.isoenen_US
dc.publisher2018 Open Innovations Conference, OIen_US
dc.titleEffect of Dipole Corrections and Spin Orbit Coupling on Tungsten Dichalcogenides Monolayer: A in Silico First Principles Studyen_US
dc.typeOtheren_US

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