Abstract
Structural and electronic properties of two-dimensional stanene and graphene heterostructure (Sn/G) are studied by using first-principles calculations. Various supercell models are constructed in order to reduce the strain induced by the lattice mismatch. The results show that stanene interacts overall weakly with graphene via van der Waals (vdW) interactions. Multiple phases of different crystalline orientation of stanene and graphene could coexist at room temperature. Moreover, interlayer interactions in stanene and graphene heterostructure can induce tunable band gaps at stanene’s Dirac point, and weak p-type and n-type doping of stanene and graphene, respectively, generating a small amount of electron transfer from stanene to graphene. Interestingly, for model mathrm{S}mathrm{n}left(sqrt{7}right)/mathrm{G}(5) , there emerges a band gap about 34 meV overall the band structure, indicating it shows semiconductor feature.
Highlights
Two-dimensional (2D) materials, such as graphene [1,2,3,4,5,6], silicene [7,8,9,10,11,12,13], germanene [14,15,16], hexagonal boron nitride [17, 18], and transition metal dichalcogenides (TMDs, such as MoS2) [19, 20], have received considerable attention recently because of their outstanding properties and potential applications. These 2D layers can be integrated into a multilayer stack and have been widely studied experimentally and theoretically, such as graphene/silicene (G/Si) [21, 22], graphene/ hexagonal boron nitride (G/hBN) [23, 24], silicene/HBN [25], silicene/GaS [26, 27], TMDCs/graphene [28, 29], stacked TMDCs [30, 31], phosphorene/MoS2 [32], and phosphorene/graphene [33]
Geometry and Energetics of Stanene/Graphene For the monolayer graphene and free-standing low-buckled stanene, the lattice constants we obtained from local density approximation (LDA) are 2.45 and 4.56 Å, respectively, which agree well with the reported values of 2.46 and 4.67 Å for graphene and stanene, respectively [53, 54]
Note that the lattice mismatch is as large as 7% even when a supercell consisting of 2 × 2 lateral periodicity of graphene and 1 × 1 stanene is employed
Summary
Two-dimensional (2D) materials, such as graphene [1,2,3,4,5,6], silicene [7,8,9,10,11,12,13], germanene [14,15,16], hexagonal boron nitride (hBN) [17, 18], and transition metal dichalcogenides (TMDs, such as MoS2) [19, 20], have received considerable attention recently because of their outstanding properties and potential applications. As one of the popular 2D materials, we propose a question whether
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