Density functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and Be

Igumbor, EmmanuelMapasha, Refilwe EdwinMeyer, Walter Ernst2018-05-082018-04Igumbor, E., Mapasha, R.E. & Meyer, W.E. 2018, 'Density functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and Be', Physica B: Condensed Matter, vol. 535, pp. 167-170.1873-2135 (online)0921-4526 (print)10.1016/j.physb.2017.07.024http://hdl.handle.net/2263/64787Please read abstract in the article.en© 2017 Published by Elsevier B.V. Notice : this is the author’s version of a work that was accepted for publication in Physica B: Consensed Matter. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in Physica B: Consensed Matter, vol. 535, pp. 167-170, 2018. doi : 10.1016/j.physb.2017.07.024.Total energy calculationsStructural propertiesElectronic propertiesDensity functional theory (DFT)Formation energyDopantElectronic structureDensity functional theory calculation of monolayer WTe2 transition metal dichalcogenides doped with H, Li and BePostprint Article