Mechanical and electronic properties of graphitic carbon nitride (g-C3N4) under biaxial
| Autor: | Xiao-Long Fu, Jian-Min Zhang, Zun-Yi Deng, Li-Hua Qu, Tong-suo Lu, Chonggui Zhong, Pengxia Zhou, Jin Yu, Xiao-Ke Lu |
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| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Spintronics Band gap Theory of Condensed Matter Linear elasticity Isotropy Graphitic carbon nitride 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Surfaces Coatings and Films law.invention chemistry.chemical_compound chemistry law 0103 physical sciences Monolayer Solar cell Density functional theory 0210 nano-technology Instrumentation |
| Zdroj: | Vacuum, 176, pp. 1-6 Vacuum, 176, 1-6 |
| ISSN: | 0042-207X |
| Popis: | Using the first-principles density functional theory calculations, we investigate the mechanical and electronic properties of biaxially strained graphitic carbon nitride (g-C3N4). The results show highly isotropic mechanical properties and large linear elasticity of g-C3N4. Moreover, both the Perdew-Burke-Ernzehof (PBE) and Heyd-Scuseria-Ernzerhof (HSE06) band gaps reach the maximum values at 10% strain. The bonding properties are analyzed based on the electronic localization function (ELF). In addition, the photon transition between band gap is weak, suggesting the monolayer g-C3N4 is not suitable for a solar cell material. Enough biaxial strain can induce the spin splitting of g-C3N4, and it is found that the spin-unrestricted band gap of g-C3N4 can be overestimated. This work provides valuable insights for designing the new elastic electronic and spintronic devices based on two-dimensional g-C3N4. |
| Databáze: | OpenAIRE |
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