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Strain-Induced Band Structure Modulation in Hexagonal Boron Phosphide/Blue Phosphorene vdW Heterostructure

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journal contribution
posted on 29.10.2018, 00:00 by Jialin Li, Haiming Duan, Bowen Zeng, Qun Jing, Biaobin Cao, Fengjuan Chen, Mengqiu Long
Two-dimension (2D) materials have attracted interests due to their potential applications in the next generation of nanoelectronics. By using the first-principles calculations based on the density functional theory (DFT), we first investigated the strain induced band structures of hexagonal boron phosphide/blue phosphorus­(h-BP/BlueP) heterostructure. The stacking configurations induced electronic structures, and the mechanical flexibility of h-BP/BlueP heterostructure was studied systematically. Their negative formation energy and binding energy as well as excellent lattice match guarantee structural stability. The calculated band structure shows that largest band gap is AB stacking pattern with a direct band gap of 1.07 eV. Additionally, the AB pattern is the most stable one. The biggest band gap can be observed (such as δ = 3%). Compared with stretch, the energy gap is more sensitive under compression. The ultimate strains of h-BP/BlueP heterostructure are 14% in the AB pattern. Furthermore, the different strains of h-BP/BlueP heterostructure have been studied; we found that the band gap and band edges can be modulated by strain, and the negative Poisson’s ratio behavior can be observed.