Metal to semiconductor transition of two-dimensional NbSe2 through hydrogen adsorption: A first-principles study
| Autor: | K. H. Yeoh, K. H. Chew, T. L. Yoon, null Rusi, Y. H. R. Chang, D. S. Ong |
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| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Hydrogen Band gap business.industry Exciton General Physics and Astronomy chemistry.chemical_element Field effect 02 engineering and technology Substrate (electronics) 021001 nanoscience & nanotechnology 01 natural sciences Lattice constant Semiconductor chemistry Chemical physics Phase (matter) 0103 physical sciences 0210 nano-technology business |
| Zdroj: | Journal of Applied Physics. 128:105301 |
| ISSN: | 1089-7550 0021-8979 |
| DOI: | 10.1063/5.0013866 |
| Popis: | Based on first-principles calculations, we predict that the recently synthesized two-dimensional (2D) NbSe2 can be changed from the metallic to the semiconducting phase upon the adsorption of H with an indirect bandgap of 2.99 eV. The bandgap opening of the 2D NbSe2 only occurs when the hydrogen coverage is high, and it is sensitive to mechanical strain. The hydrogenated 2D NbSe2 is dynamically stable under a tensile strain of up to 9%, whereas a compressive strain leads to instability of the system. The optical spectra obtained from the GW-Bethe–Salpeter equation calculations suggest that 2D NbSe2 is highly isotropic, and it will not affect the polarization of light along the x- or y-direction. The optical bandgap, describing the transition energy of the exciton, is sensitive to the mechanical strain with the calculated exciton binding energy of ∼0.42 eV. These intriguing properties suggest that H functionalized 2D NbSe2, grown on a substrate with a larger lattice parameter, can be used to modulate the bandgap of NbSe2. This is beneficial in developing a nanoscale field effect and optoelectronic devices. |
| Databáze: | OpenAIRE |
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