Mechanical, Structural and Electronic Properties of CO₂ Adsorbed Graphitic Carbon Nitride (g-C₃N₄) under Biaxial Tensile Strain.

ABSTRACT: We investigate mechanical, structural and electronic properties of CO₂ adsorbed graphitic carbon nitride (g-C₃N₄) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO₂ adsorbed g-C₃N₄ system increases and then decreases linearly with the increasing biaxial strain, reaching maximum at 0.12 strain. This is primarily caused by the plane N-C stretching of the g-C₃N₄. Furthermore, both the Perdew-Burke-Ernzerhof (PBE) and Heyd- Scuseria-Ernzerhof screened hybrid functional (HSE06) band gaps show direct-indirect transitions under biaxial tensile strain and have the maximum also at 0.12 strain. It is found that there is large dipole transition matrix element around Γ point, leading high optical absorption coefficients of the deformed adsorption system, which would be of great use for the applications of new elastic nanoelectronic and optoelectronic devices.

SUBMITTER: Qu LH 

PROVIDER: S-EPMC8347895 | biostudies-literature |

REPOSITORIES: biostudies-literature