Chemical Physics Letters, Vol.728, 14-18, 2019
A new stable BeP2C monolayer with visible light sensitivity: A first principles study
A new 2D monolayer material named BeP2C monolayer is predicted. In this prediction we preformed first principles calculations based on density functional theory (DFT) to evaluate the stability and investigate the potential electronic and optical properties of the designed monolayer. Through our calculation, it is found that BeP2C Monolayer is an indirect semiconductor with a strain sensitive band gap of 1.40 eV (2.17 eV) calculated by GGA-PBE (HSE06) level of theory. Furthermore the optical properties analysis indicated that the proposed monolayer exhibits visible light sensitivity. The obtained properties suggest this material for using in electromechanical sensing as well as in solar cell applications.
Keywords:First principles calculations;BeP2C monolayer;Electronic properties;Optical properties;Visible light sensitivity