期刊
VACUUM
卷 176, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.vacuum.2020.109358
关键词
G-C3N4; Mechanical and electronic properties; Biaxial strain
资金
- Beijing Computational Science Research Center NSAF [U1530401]
- Foundation of the Higher Education Institutions of Jiangsu Province [18KJB140013]
- National natural science foundation youth fund science project [11604164, 11747128, 11653005, 11803024, 21975150]
- China Postdoctoral Science Foundation [2019M653532]
- Foundation of the Higher Education Institutions of He'nan Province [20B140013]
- Program for High-Level Talents Introduction in Xizang University [XZDXYJRC2016-003]
- National Incubation Program of Xizang University [ZDCZJH17-06]
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.
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