Strain-induced structural, elastic, and electronic properties of 1L-MoS2

The electronic band structures, structural, and elastic properties of monolayer MoS2 under the biaxial strains are investigated using DFT + U methods. Significant changes in bond distances, angles, effective mass electron me* (hole mh*) observed strain. Bulk modulus decreases (increases) by increasing tensile (compressive) band-gap values unstrained 1L-MoS2 estimated as 1.78 (1.81) eV within GGA (GGA U) approximations; however, direct gap varies from 1.74 (1.76) to 1.92 (1.95) a region 0.3(0.4)% 1.13(1.11)% compressive strains. Beyond this strain region, nature becomes indirect, further increment causes semiconductor metallic transition. Direct tuning small electrons holes carriers applied indicate enhanced optoelectronic strained MoS2.