Journal
CHEMICAL PHYSICS
Volume 527, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2019.110499
Keywords
GeI2 monolayer; Strain engineering; External electric field; Electronic structure
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Strain and external electric field effect on electronic structure of GeI2 monolayer has been investigated using first principles calculations. The obtained results indicate that GeI2 monolayer is an indirect semiconductor with band gap value of 2.188 eV. With biaxial strain, the band gap of considered material increases slightly with compression up to - 6% and then it decreases and shows abrupt drop for strain - 9% to - 12%, whereas it just shows decreasing trend with tensile strain. In case of uniaxial strain, the band gap value increases nearly linearly under the effect of considered strain range. The weak external electric field has no significant effect on the band gap of GeI2 monolayer, while with E = +/- 0.6 (eV/angstrom/e), the band gap decreases considerably as I-6s state in conduction band moves to the lower energy levels.
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