Computational investigation for electronic, structural, linear/nonlinear optical responses for newly designed organometallic quantum dots

Abstract

AbstractThe interaction of metallic ($$M^{ + 3}$$ M + 3 )-cations ($$M = {\text{Al}},{\text{Cu}},{\text{Zn}},{\text{In}},{\text{Ga}},{\text{Ge}},{\text{Sb}},{\text{Sn}}$$ M = Al , Cu , Zn , In , Ga , Ge , Sb , Sn ) with an active organic linker result in the formation of organometallic quantum dots (OMQDs). The B3LYP and WB97X interfaces via 6-311G++(d,p) route are used to test the stability, electrical, optical, and nonlinear-optics (NLO) properties. OMQD UV–Vis absorption spectra are computed. Some OMQD have singlet spin states, while others have doublet spin states. Cation mobility and the organic linker nature have a significant impact on both optical and NLO properties. For electron rush via the conduction domain, doublet spins provide more advanced turnabilities than singlets. For singlet-spin Cu-3HPHP QDs, an anomalous NLO response is endorsed. Both Zn-3HPHP and Sn-3HPHP QDs are recognized as the finest contenders. Zn-3HPHP and Sn-3HPHP appear to be the next covenant for highly efficient optoelectronics and avalanche photodetectors.