Enhanced electronic, optical, and mechanical properties of penta-BCN by doping metal elements

In this wrok, the electronic structure, optical and mechanical properties of penta-BCN doped with Cu, Ag and Au at different point sites are investigated based on first principles method. The results show that X @ N system has the smallest binding energy, which indicates that the N site is the most stable doping site. The band gap of all doping systems becomes smaller and the conductivity is enhanced. The Cu@C system and Au@C system introduce magnetism, and the Ag@C system undergoes a transition from semiconductor to metal. The optical properties of the X @ N system show that doping enhances the response of system to photoelectrons in the infrared region. The real part, imaginary part, refractive index and reflectance of doping system are all enhanced compared to penta-BCN, especially the Au@N system. The research of mechanical properties indicates that the Young's modulus of Au@N system decreases, showing that the hardness of Au@N is smaller, but the Poisson 's ratio is larger compared to penta-BCN. The stress-strain curve shows that its ideal strength is 22 %. The results will provide theoretical help for the research of nano-spintronic devices and infrared photodetectors.