Open AccessStudy of electronic structure and transport coefficients of GaN-MoS2 heterostructure
Author(s) -
Gurpal Singh Khosa,
Ranjan Kumar,
Shuchi Gupta
Publication year - 2022
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1225/1/012066
Subject(s) - heterojunction , stacking , materials science , fermi level , condensed matter physics , monolayer , conduction band , band gap , valence band , atom (system on chip) , electronic band structure , direct and indirect band gaps , optoelectronics , chemistry , electron , nanotechnology , physics , organic chemistry , quantum mechanics , computer science , embedded system
The electronic structure and transport properties of GaN-MoS 2 heterostructure have been theoretically investigated using first principles calculations. Among the various possibilities of stacking MoS 2 over GaN monolayers to form heterostructure, we studied the case in which the S atom is directly placed over the Ga atom. This type of stacking is energetically favourable. The GaN-MoS 2 heterostructure preserves the direct band gap nature of MoS 2 monolayer i.e. it has direct band gap of 0.97 eV. The valence bands and conduction bands adjoining the fermi level are mostly contributed by N and Mo atoms. To study the performance of both n-type and p-type GaN-MoS 2 heterostructure in thermoelectric applications, we investigate the transport coefficients on which the ZT parameter depends. We found that p-type heterostructure has high electrical conductivity as compared to n-type heterostructure. Due to which it has a high magnitude of power factor which is one of the deciding factors in the evaluation of ZT parameter.