Motivated by the previous study of electronic properties of the two-dimensional (2D) hexagonal structure of group III-VI binary monolayers, this work further investigates the band edge alignment, charge transfer and strain response based on the density functional theory (DFT). We here combine monolayer SiC and BS through van der Waals (vdW) interaction to obtain a new heterostructure form with well-defined type-II alignment. Their potential applications for an efficient use of light have also been systematic studied. This work proves that SiC-BS heterostructures can fully meet all ideal criteria and have much better mobility priorities than that of pristine structures. The results indicate that the applied electric field can regulate the band alignment between type-I and type-II, while the applied strain can maintain three heterostructures in a relatively wide range of type-II character to effectively separate light induced carriers in space.

受先前对 III-VI 族二元单层二维 (2D) 六边形结构电子性质研究的启发，这项工作基于密度泛函理论 (DFT) 进一步研究了带边对齐、电荷转移和应变响应。我们在这里通过范德华 (vdW) 相互作用将单层 SiC 和 BS 结合起来，以获得具有明确定义的 II 型排列的新异质结构形式。它们在有效利用光方面的潜在应用也得到了系统的研究。这项工作证明 SiC-BS 异质结构可以完全满足所有理想标准，并且比原始结构具有更好的迁移率优先级。结果表明，外加电场可以调节 I 型和 II 型之间的能带排列，