Abstract
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•A new direct band gap semiconductor namely BeCl monolayer is predicted.•BeCl The stability of the BeCl monolayer is confirmed by simulations.•Using PBE (HSE06 hybrid functional) level of theory, BeCl monolayer has a direct band gap of 2.11 eV (2.94 eV).•The band gap of BeCl monolayer can be effectively tuned by strain effects.
By performing first principles calculations based on the density functional theory (DFT), a new two dimensional Beryllium chloride monolayer BeCl monolayer with a space group of 187-P6m2 is computationally predicted. It is found that the newly proposed BeCl monolayer indicates good stability suggests its great potential for experimental production. DFT based simulations reveal that the ground state of the predicted BeCl monolayer is a direct semiconductor moderate a wide band gaps can be modulated by mechanical effects. The results of this research show that BeCl monolayer has good potential applications in practical nano-electronic devices candidate especially in electro-mechanical sensors.