STRAIN DEPENDENT STRUCTURAL AND ELECTRONIC PROPERTIES

OF MOS2 MONOLAYER : DFT APPROACH

Prakhar Oli1,2,3*, Rajendra P Adhikari4 , Shashit K Yadav 2

1. Central Department of Physics, Tribhuvan University, Kirtipus, Nepal.
2. Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan
3. Department of Physics, Mechi Multiple Campus, Bhadrapur, Nepal.
4. Department of Physics, Kathmandu University, Dhulikhel, Kavre, Nepal.
*Corresponding author : olipkolipk@gmail.com, 9841560251

Objectives:
The structural and electronic properties of transition metal dichalcogenides (MoS 2) were studied
with Density Functional Theory (DFT) using Quantum Espresso codes. The study aims to
understand basic electronic structure properties of MoS 2 monolayer under tensile and compressive
strain for its application in tunable bandgap semiconductor devices.

Methods:

Density Functional Theory (DFT) - Perdew-Burke- Ernerhof (PBE) functional with generalized
gradient approximation (GGA) for the exchange correlation energy as implemented in Quantum
Espresso suites of programs was used to study the structural and electronic properties MoS2
monolayer. For surface calculations, k-points = 8×8×1, and ecut-off = 80 Ry were used and to
reduce the inter layer interactions, vacuum was created by taking c = 19 Å. To check the stability of
the material, cohesive energy was calculated. The structural properties, such as bond length (Mo-S)
and bond angle (S-Mo-S) and electronic properties, such as band gap, density of state (DOS), and
projected density of state (PDOS) were calculated and compared in each case.

Results:

The optimized parameters were found to be a = 3.17 Å. The optimized material was considered as
the 0% for which the bond length (Mo-S) and cohesive energy for 2D monolayer were found to be
2.42 Å, and −4.6 eV respectively, exhibited semiconducting nature with direct band gap 1.91 eV.
The tangential and compressive strains were then applied up to ±5% in the steps of 1%.

Conclusions:

With change in strain, the direct band gap of MoS2 shifted towards indirect but the tangential strain
decreased the band gaps whereas compressive increased. Increasing and linearly decreasing in
bandgap during compressive and tensile strain respectively is due to the less and high atomic orbital
repulsion. This reveals the possibility of application of these materials in tunable bandgap
semiconductor devices.

Keywords
monolayer, direct band gap, indirect band gap, strain.