Influence of 2nd row of periodic table encapsulation atoms on structural, electronic and nonlinear optical properties of B12P12 nanoclusters: a DFT study

High nonlinear optical (NLO) properties make compounds potentially applicable in the fieldof optoelectronic and photonic devices [1]. Various efforts such as using molecules withabundant p-electrons [2], introducing donor-acceptor groups, absorbing transition metalatoms into the plane of organic compounds [3], doping alkali compounds with excesselectron (proposed as novel potential high-performance NLO) [4], and employing the systemswith diffuse excess electrons have been proposed to enhance NLO properties. Theoretically,it is expected that, between different types of (XY)n structures, the nanocages with thegeneral formula of (XY)12 have the most stable clusters [5]. Among these cages, B12P12 is arefractory semiconductor compound with peculiar properties. In this paper, we investigatedthe effect of 2nd row of periodic table atoms encapsulation on geometric, electronic, linearand nonlinear optical properties of B1 2P12 nanocage using DFT calculation.