Open AccessTheoretical Study on Tuning Band Gap and Electronic Properties of Atomically Thin Nanostructured MoS2/Metal Cluster Heterostructures
Author(s) -
Seena Joseph,
Simil Thomas,
Jainy Mohan,
Anusha Saji Kumar,
Sruthi Thulaseedharan Jayasree,
Sabu Thomas,
Nandakumar Kalarikkal
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.0c05274
Subject(s) - heterojunction , nanoclusters , materials science , nanoelectronics , band gap , nanostructure , nanotechnology , density functional theory , nanophotonics , cluster (spacecraft) , direct and indirect band gaps , electronic band structure , optoelectronics , condensed matter physics , computational chemistry , chemistry , physics , computer science , programming language
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 2 clusters with small silver and gold nanoparticles (Ag/Au NPs). Most interestingly, our calculations show that the electronic band gap of the nanostructured MoS 2 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 H 2 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 MoS 2 -based heterostructures.