Theoretical Study on Tuning Band Gap and Electronic Properties of Atomically Thin Nanostructured MoS/Metal Cluster Heterostructures.

Nano-heterostructures have attracted immense attention recently due to their remarkable interfacial properties determined by the heterointerface of different nanostructures. Here, using first-principles density functional theory (DFT) calculations, we examine what range the variable electronic properties such as the electronic band gap can be tuned by combining two dissimilar nanostructures consisting of atomically thin nanostructured MoS clusters with small silver and gold nanoparticles (Ag/Au NPs). Most interestingly, our calculations show that the electronic band gap of the nanostructured MoS cluster can be tuned from 2.