Abstract
This paper investigates the effects of nonmetal doping, different mechanical strains, and the coexisting effects of doping and strain on the optoelectronic properties of Be3N2 monolayers based on first principles. The biaxial strain has the most significant influence on the properties of Be3N2, such as chemical bonding, bandgap size, charge transfer, and light absorption, which can effectively regulate its optoelectronic properties. The coexistence of doping and strain can further radicalize the interatomic orbital hybridization effect to increase the activity and conductivity of the system, even leading to a metallic state. These insights are crucial for Be3N2 applications in optoelectronics.
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