Linear regulation of electrical characteristics of InSe/Antimonene heterojunction via external electric field and strain

The study of the properties of two-dimensional (2D) materials and their heterostructures has become one of the mainstream directions of scientific attention. Herein, we systematically survey the structures, electronic properties adjustments of the InSe/antimonene heterostructure under external electric field and mechanical strain by using first principle calculations based on density functional theory. It is found that the AAII–stacking InSe/antimonene heterojunction possesses the maximum indirect-bandgap of 1.452 eV combined by van der Waals interaction among the four stacking orders, and antimonene/InSe heterojunction shows weak orbital hybridization. Moreover, the study of electrical properties shows that the band gap of the AAII–stacking heterojunction decreases linearly with the increase of electric field, and the maximum band gap is 1.461 eV at 0.05 eV/Å/e. The adjustment of electrical properties under mechanical strain is also explored: the band gap of the heterojunction decreases linearly as the absolute value of strain increases, and the maximum band gaps of the InSe/antimonene heterojunction are 1.658 eV and 1.686 eV at –3% uniaxial strain and –2% biaxial strain, respectively. The linear relationship between the band gap and the physical external fields shows great potential in tailoring band gap of the heterojunction, which may further broaden the applications of related 2D materials in electronic devices.