Abstract In vdW heterostructures, the individual two-dimensional (2D) layers can have strong coupling and hence different electronic structures which makes it superior in electronic and optoelectronic applications. Here, based on density functional theory (DFT) calculations, we studied the interlayer rotation-angle dependent electronic structures and optoelectronic properties of BP-MoS2 vdW heterostructure. Within the range of 0–60°, the heterostructure shows tunable band alignment through type I and II with changes in interlayer rotation angle. Specifically, BP-MoS2 vdW heterostructures with rotation angles of 0°, 13.17°, and 60° were predicted to be type II and possess a significant potential drop across the interface to separate photoinduced-charge carriers, which is crucial for applications in photovoltaic and photocatalysis. Concurrently, BP-MoS2 heterostructures with rotation angles of 21.79°, 27.80°, and 38.21° were predicted to have type I band alignment and the inner band may serve as trap states for radiative photo-induced charge carriers which is also favorable for application in optoelectronic devices such as light emitting diodes (LEDs). Since the interlayer rotation is controllable during the synthesis of vdW heterostructures, our findings may greatly expand the application scope of engineered 2D materials for possible future applications in nanoelectronics.

中文翻译：

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BP-MoS2异质结构的层间角度相关电子结构和光电特性：第一性原理研究

摘要 在 vdW 异质结构中，各个二维 (2D) 层可以具有强耦合，因此具有不同的电子结构，这使其在电子和光电应用中具有优势。在这里，基于密度泛函理论 (DFT) 计算，我们研究了 BP-MoS2 vdW 异质结构的层间旋转角相关电子结构和光电特性。在 0-60° 范围内，异质结构通过 I 型和 II 型显示可调带排列，并随着层间旋转角度的变化。具体而言，旋转角为 0°、13.17° 和 60° 的 BP-MoS2 vdW 异质结构被预测为 II 型，并且在界面上具有显着的电位降以分离光生电荷载流子，这对于光伏和光催化。同时，旋转角为 21.79°、27.80° 和 38.21° 的 BP-MoS2 异质结构预计具有 I 型能带排列，并且内能带可作为辐射光致电荷载流子的陷阱态，这也有利于在光电器件中的应用例如发光二极管（LED）。由于在 vdW 异质结构的合成过程中层间旋转是可控的，我们的研究结果可能会极大地扩展工程二维材料的应用范围，以用于未来可能在纳米电子学中的应用。