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We investigate mechanical, structural and electronic properties of CO 2 adsorbed graphitic carbon nitride (g-C 3 N 4 ) system under biaxial tensile strain via first-principles calculations. The results show that the stress of CO 2 adsorbed g-C 3 N 4 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-C 3 N 4 . 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.

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