Abstract
Transition metal dichalcogenides are of considerable interest and understanding the impact of strain on their band gap is essential for tailoring their electronic properties. Experimental studies on MoS2 monolayers have identified the accurate band gap and the strain levels at which direct to indirect band gap crossover occurs. However, density functional theory (DFT) based calculations often fail to reproduce these experimental results. Also, the previous theoretical studies mainly focused on the band gap prediction. We have identified the optimal functional which accurately predicts both the band gap and the band crossover. The broken symmetry is also observed for uniaxial strain, leading to valley polarization and topological effects.
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