First-principles study of structural and electronic properties of antimonene doped with Ge, Sn, Se, Te
| Autor: | Sneha Upadhyay, Pankaj Srivastava |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Electron density
Materials science Condensed matter physics Dopant Doping chemistry.chemical_element Germanium 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Electronic Optical and Magnetic Materials Inorganic Chemistry Condensed Matter::Materials Science chemistry Atom Monolayer Materials Chemistry Ceramics and Composites Density of states Physical and Theoretical Chemistry 0210 nano-technology Tellurium |
| Zdroj: | Journal of Solid State Chemistry. 302:122355 |
| ISSN: | 0022-4596 |
| DOI: | 10.1016/j.jssc.2021.122355 |
| Popis: | A first-principles study of the renowned two-dimensional (2D) material antimonene has been presented in this work emphasizing over its structural and electronic properties. Antimonene is subjected to be doped with Germanium (Ge), Strontium (Sn), Selenium (Se) and Tellurium (Te) atom. Doping with each of these atoms is seen to be highly feasible and the lattice parameters of the pristine antimonene are well-sustained. The bandstructure analysis indicates a shift towards metallic nature as the antimonene is semiconducting in its pristine form. This shift later gets confirmed by the density of states (DOS) plot and the charge transferred between the dopant and the antimonene monolayer. Moreover, the electron density spectrum shows the density of charges all over the structure and the electron difference density confirms the charge accumulation nearby the bond and cloud formation. The electronic properties infer that Ge and Sn behave as p-type doping whereas Se and Te behave as n-type doping for antimonene. The tuning of electronic properties of antimonene with these dopants demonstrates a great potential for applications like sensors, optoelectronic and energy storage devices. |
| Databáze: | OpenAIRE |
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