Structural, Non-linear optical response and ultraviolet transparency of superalkalis (Li3O, Na3O, K3O)-doped bowel shape silicon carbide nanoclusters

In the current study, the effect of superalkalis (Li3O, Na3O, and K3O) doping over bowl shaped silicon carbide (bSiC) for geometrical, electronic and nonlinear properties has been investigated using DFT theory. The results revealed that doped b-SiC nanoclusters possess high thermodynamic stability as revealed from interaction energy up to -165.85 kcal/mol. The frontier molecular orbitals illustrate the occupation of electronic density in orbitals. Natural bond orbital charge analysis confirms the charge transfer from superalkalis to the b-SiC nanocluster. Furthermore, the electronic properties are rationalized from total density of states spectra. The highest first hyperpolarizability value (5979.99 au) is observed for isomer O of K3O@b-SiC complexes. The electronic excitation is analyzed through UV-VIS analysis. Two-level model describing the internal factors responsible for enhancement of NLO response is also studied. The present work gives a guideline for the synthesis of nonlinear optical materials with greater efficiencies which can be used as building blocks in the modern world of optoelectronics.