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We have performed a systematic first-principles study of the effect oftensile strains on the electronic properties of early transition-metaldichalcogenide (TMDC) monolayers MX2 (M = Sc, Ti, Zr, Hf, Ta, Cr; X = S, Se,and Te). Our density-functional theory (DFT) calculations suggest that thetensile strain can significantly affect the electronic properties of many earlyTMDCs in general and the electronic bandgap in particular. For group IVB TMDCs(TiX2, ZrX2, HfX2), the bandgap increases with the tensile strain, but for ZrX2and HfX2 (X=S, Se), the bandgap starts to decrease at strain 6% to 8%. For thegroup-VB TMDCs (TaX2), the tensile strain can either induce the ferromagnetismor enhance the existing ferromagnetism. For the group-VIB TMDCs (CrX2) thedirect-to-indirect bandgap transition is seen upon application of the tensilestrain, except CrTe2 whose bandgap decreases with the tensile strain eventhough the direct character of its bandgap is retained. Lastly, for thegroup-IIIB TMDCs (ScX2) in the T metallic phase, we find that the tensilestrain has little effect on their electronic and magnetic properties. Our studysuggests that strain engineering is an effective approach to modify electronicand magnetic properties of most early TMDC monolayers, thereby opening analternative way for future optoelectronic and spintronic applications.

Tuning Electronic and Magnetic Properties of Early Transition Metal Dichalcogenides via Tensile Strain