Abstract
Electronic structure calculation of bulk and monolayer MoS2 has been performed using plane wave pseudopotential method based on density functional theory. The indirect band gap in the bulk MoS2 was found to be 0.9 eV, whereas in the monolayer-MoS2 the band gap of 1.57 eV was found to be direct one. The calculated physical parameters of monolayer MoS2 are found to be very close to the bulk MoS2 and compare well with available experimental and other theoretical results. The calculated density of states (DOS) may help explain this change in the nature of band gap in bulk and in monolayer MoS2. A further variation in band gap has been observed in MoS2 monolayer on applying biaxial strain.
Highlights
Layered transition-metal di-chalcogenides (LTMDCs) have been extensively reviewed in the recent past [1]
We study the effects of mechanical strains on the electronic properties of monolayer of MoS2
The results of bulk MoS2 have been compared with experimental data while the results of monolayer are compared with some other theoretical results
Summary
Layered transition-metal di-chalcogenides (LTMDCs) have been extensively reviewed in the recent past [1]. With the goal of understanding the electronic properties of bulk and monolayer MoS2 and strain engineering, we carried out ab initio calculations of bulk and monolayer MoS2 using gradient corrected exchange-correlation functional in DFT framework and observed a transition from indirect to direct band gap. If this band gap can be tuned such that a semiconductor with a lower band gap or a semiconductor to metal transition can be achieved with the application of strain, a wide range of tunable nano device can be fabricated. Our results suggest a way of band gap engineering in MoS2
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