Mechanical and electronic properties of graphitic carbon nitride (g-C3N4) under biaxial strain

• Published in: Vacuum Vol. 176; p. 109358
• Main Authors: Qu, Li-Hua, Deng, Zun-Yi, Yu, Jin, Lu, Xiao-Ke, Zhong, Chong-Gui, Zhou, Peng-xia, Lu, Tong-suo, Zhang, Jian-Min, Fu, Xiao-Long
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2020
• Subjects: Biaxial strain; G-C3N4; Mechanical and electronic properties; G-C3N4; Mechanical and electronic properties; Biaxial strain
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2020.109358

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. •G-C3N4 shows highly isotropic mechanical properties.•Band structure undergoes semiconductor-metal transition under biaxial strain.•Enough biaxial strain can induce the spin splitting of g-C3N4.•The photon transition between band gap of the strained g-C3N4 is weak.