Doping and point defects regulating the photoelectric and mechanical properties of pentagonal-BCN

Abstract

The electronic, optical and mechanical properties of doping with O, S, Se and point defects in p-BCN are investigated. The results show that X@N and V_B have the smallest E_f, indicating that N and B site are the most stable doping and defect site. O@B, O@N, S@B, S@N, Se@B, Se@N, V_B, and V_N produce magnetism. V_B transforms from semiconductor to semimetal. The light absorption performance of X@N, V_N and V_B enhance in the infrared and visible light regions. Mechanical properties show that O@N and V_N are mechanically anisotropic, and the Young's modulus and Poisson's ratio of O@N decrease compared to p-BCN, indicating that O@N is less hard and has a strong resistance to shear. The stress-strain curves show that the ideal strengths of the doping and defective systems are all 22 %, and the maximum stresses that can be withstood by O@N are 21.32 Gpa, and V_N are 20.70 Gpa.