Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8161150 | Physica B: Condensed Matter | 2018 | 16 Pages |
Abstract
Results based on density functional theory modelling of electronic and structural properties of single layer WTe2 dichalcogenides doped with X (X=H, Li and Be) were presented. The generalized gradient approximation functional of Perdew, Burke, and Ernzerhof exchange correlation was used for all calculations. Formation energies of X dopant substituted for W (XW) were obtained to be between 3.59 and 2.61 eV. The LiW defect with energy of formation of 2.14 eV was energetically the most favourable. For all dopants considered, while the HW induced no magnetic moment, the LiW and BeW induced magnetic moments of 3.44 and 0.05 μB, respectively. The band gap of the WTe2 as a result of the dopants was populated with several orbital ground states, and thus reduced within a few eV. While all XW behave as pâ type dopant, the LiW defect posses half metallic character.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
E. Igumbor, R.E. Mapasha, W.E. Meyer,