Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study.
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| Title: | Influence of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS2: A first-principles study. |
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| Authors: | Feng, Li-ping1 lpfeng@nwpu.edu.cn, Sun, Han-qing1, Li, Ao1, Su, Jie1, Zhang, Yan1, Liu, Zheng-tang1 |
| Source: | Materials Chemistry & Physics. Apr2018, Vol. 209, p146-151. 6p. |
| Subjects: | Molybdenum sulfides, Vacancies in crystals, Crystal structure, Electronic structure, Monomolecular films, Optical properties of metals |
| Abstract: | Effects of Mo-vacancy concentration on the structural, electronic and optical properties of monolayer MoS 2 have been investigated using the first-principles calculations. Results show that Mo-vacancy is prone to form in monolayer MoS 2 under S-rich condition. S atoms around Mo-vacancy exhibit an outward relaxation, whereas Mo atoms around Mo-vacancy show an inward relaxation. At low Mo-vacancy concentration, some localized impurity states are induced in the band gap of monolayer MoS 2 , coupled with a band gap increment. As the Mo-vacancy concentration increases, the impurity states become delocalized and mix with the upper valence bands, resulting in the band gap decrease. The covalent character of Mo-S bonding is enhanced upon the introduction of Mo-vacancy, and the enhancement is weakened as the Mo-vacancy concentration increases. Optical properties calculations show that the static dielectric constant increases with the increasing Mo-vacancy concentration. The imaginary part of complex dielectric function exhibits a little blue shift for monolayer MoS 2 with low Mo-vacancy concentration, whereas the imaginary part of complex dielectric function shows distinct red shift for monolayer MoS 2 with high Mo-vacancy concentration. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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