The Structure, Electronic, Magnetic and Optical Properties of the Mn-X (X = B, C, N and O) Co-Doped Monolayer WS2
| Autor: | Ling-Yun Xie, Jian-Min Zhang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Solid-state physics
Magnetic moment business.industry Band gap Chemistry 02 engineering and technology Dielectric 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Electronic Optical and Magnetic Materials Crystallography Absorption edge Monolayer Materials Chemistry Optoelectronics Direct and indirect band gaps Density functional theory Electrical and Electronic Engineering 0210 nano-technology business |
| Zdroj: | Journal of Electronic Materials. 46:6544-6552 |
| ISSN: | 1543-186X 0361-5235 |
| Popis: | To expand the potential application of monolayer WS2 systems, the structure, electronic, magnetic and optical properties of pure and Mn-X (X = B, C, N and O) co-doped monolayer WS2 systems are theoretically studied using first-principles methods based on the density function theory. The pure monolayer WS2 system is a nonmagnetic semiconductor with a direct band gap E g of 1.82 eV, and the Mn-B and Mn-N co-doped monolayer WS2 systems remain of nonmagnetic semiconducting character with smaller band gaps $$ E_{\rm{g}} $$ of 1.09 eV and 0.84 eV, respectively. While the Mn-C and Mn-O co-doped monolayer WS2 systems exhibit magnetic semiconducting characters with a total magnetic moment $$ M_{\rm{tot}} $$ of 1 $$ \mu_{\rm{B}} $$ , and spin-up gaps $$ E_{\rm{g}}^{ \uparrow } $$ (spin-down gaps $$ E_{\rm{g}}^{ \downarrow } $$ ) of 0.54 (1.17) eV and 0.61 (1.44) eV, respectively. Although the pure monolayer WS2 system has the highest transmittance in the low energy region, the Mn-B co-doped monolayer WS2 system has the highest static dielectric constants $$ \varepsilon_{1} (0) $$ and $$ \varepsilon_{2} (0) $$ , reflectivity $$ r(0) $$ , refractive indices $$ n(0) $$ and $$ k(0) $$ . Meanwhile, the Mn-X (X = B, C, N and O) co-doped monolayer WS2 systems are more suitable to make infrared photodetector due to their red-shift phenomenon. In particularly, the Mn-B co-doped monolayer WS2 system becomes of great interest to researchers since the absorption edge shifts to the mid-infrared spectral region. |
| Databáze: | OpenAIRE |
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