Do Hoang-Thinh, Vu Tuan V, Lavrentyev A A, Cuong Nguyen Q, Cuong Pham V, Tong Hien D
Division of Computational Mechatronics, Institute for Computational Science, Ton Duc Thang University Ho Chi Minh City Vietnam
Faculty of Electrical and Electronics Engineering, Ton Duc Thang University Ho Chi Minh City Vietnam.
RSC Adv. 2022 Jun 30;12(30):19115-19121. doi: 10.1039/d2ra02748h. eCollection 2022 Jun 29.
In this work, we systematically examine the electronic features and contact types of van der Waals heterostructures (vdWHs) combining single-layer boron phosphide (BP) and Janus GaSSe using first-principles calculations. Owing to the out-of-plane symmetry being broken, the BP/GaSSe vdWHs are divided into two different stacking patterns, which are BP/SGaSe and BP/SeGaS. Our results demonstrate that these stacking patterns are structurally and mechanically stable. The combination of single-layer BP and Janus GaSSe gives rise to an enhancement in the Young's modulus compared to the constituent monolayers. Furthermore, at the ground state, the BP/GaSSe vdWHs possess a type-I (straddling) band alignment, which is desired for next-generation optoelectronic applications. The interlayer separation and electric field are effectively used to tune the electronic features of the BP/GaSSe vdWH from the type-I to type-II band alignment, and from semiconductor to metal. Our findings show that the BP/GaSSe vdWH would be appropriate for next-generation multifunctional optoelectronic and photovoltaic devices.
在这项工作中，我们使用第一性原理计算系统地研究了结合单层磷化硼（BP）和Janus GaSSe的范德华异质结构（vdWHs）的电子特性和接触类型。由于面外对称性被打破，BP/GaSSe vdWHs被分为两种不同的堆叠模式，即BP/SGaSe和BP/SeGaS。我们的结果表明，这些堆叠模式在结构和力学上是稳定的。与组成单层相比，单层BP和Janus GaSSe的组合使杨氏模量增强。此外，在基态下，BP/GaSSe vdWHs具有I型（跨越）能带排列，这是下一代光电器件所期望的。层间间距和电场被有效地用于将BP/GaSSe vdWH的电子特性从I型能带排列调谐到II型能带排列，以及从半导体调谐到金属。我们的研究结果表明，BP/GaSSe vdWH适用于下一代多功能光电器件和光伏器件。
