ao0c05274_si_001.pdf (121.97 kB)
Download fileTheoretical Study on Tuning Band Gap and Electronic Properties of Atomically Thin Nanostructured MoS2/Metal Cluster Heterostructures
journal contribution
posted on 06.03.2021, 01:16 authored by Saju Joseph, Simil Thomas, Jainy Mohan, Anusha Saji Kumar, Sruthi Thulaseedharan Jayasree, Sabu Thomas, Nandakumar KalarikkalNano-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 MoS2 clusters with small silver and
gold nanoparticles (Ag/Au NPs). Most interestingly, our calculations
show that the electronic band gap of the nanostructured MoS2 cluster can be tuned from 2.48 to 1.58 and 1.61 eV, by the formation
of heterostructures with silver and gold metal nanoclusters, respectively.
This band gap is ideal for various applications ranging from flexible
nanoelectronics to nanophotonics applications. Furthermore, the adsorption
of H2 molecules on both nano-heterostructures is investigated,
and the computed binding energies are found to be within the desirable
range. The reported theoretical results provide inspiration for engineering
various optoelectronic applications for nanostructured MoS2-based heterostructures.