Complete Separation of Carriers in the GeS/SnS Lateral Heterostructure by Uniaxial Tensile Strain
Abstract
The strategy of forming lateral heterostructures by stitching various two-dimensional materials overcomes the limitations due to the restricted properties of single-component materials. In this work, by using first-principles calculations, the electronic properties of GeS/SnS lateral heterostructures, together with the effect of strain, were systematically investigated. The results showed that with increasing tensile strain along the zigzag direction the band gap displays an extremely interesting variation: it linearly increases in the beginning until 2.4% strain (region I), then remains nearly constant until 5.7% (region II), and finally linearly decreases within the tensile limit (region III). Meanwhile, the electronic properties successively change from quasi-type II alignment to direct band gap to type II alignment with complete carrier separation. Analysis of the densities of states and partial charge densities indicates that the band gap increase in region I is due to the change in the orbital contributions to the states of the conduction band minimum (CBM) from Sn-pz to Sn-px, whereas the band gap decrease in region III is caused by an increasingly loose distribution of antibonding electrons at the CBM. Moreover, it was ...Continue Reading
References
Fabrication and Enhanced Photoelectrochemical Performance of MoS₂/S-Doped g-C₃N₄ Heterojunction Film
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