由低维InAs材料和其他二维层状材料堆叠而成的垂直范德华异质结构在纳米电子、光电子和量子信息等新兴领域中应用广泛。探索跨结界面的电荷转移机制对于全面理解该类器件的非凡特性至关重要。第一性原理计算在揭示界面电荷转移特性与各种能量稳定型InAs基范德华异质结的电、光、磁等原理物理特性和器件性能变化之间的内在关系方面发挥着不可比拟的作用。文中梳理、总结和探讨了近年来InAs基范德华异质结间界面电荷转移特性的理论研究工作与潜在的功能应用，提出在理论方法和计算精度方面大力发展第一性原理计算的几个途径，为更好地开展InAs基范德华异质结的基础科学研究和应用器件设计提供可借鉴的量化研究基础。

Vertical van der Waals heterostructures stacked by low-dimensional InAs materials and other two-dimensional layered materials have been widely applied in emerging fields such as nanoelectronics, optoelectronics, and quantum information. To comprehend their extraordinary device performance, it is crucial to explore the charge transfer mechanism across the junction interface. First-principles calculations play an indispensable role in revealing the intrinsic relationship between interfacial charge transfer characteristics and electrical, optical, and magnetic principle physical properties as well as device performance variations in various energetically stable InAs-based van der Waals heterojunctions. Recent theoretical research on interfacial charge transfer characteristics in InAs-based van der Waals heterostructures, as well as their potential for functional applications are combed, summarized, and discussed. Several avenues are proposed for the potent development of first-principles calculations in terms of theoretical methodology and calculation accuracy, providing a basis for quantitative research that can be leveraged to propel fundamental scientific studies and applied device designs of InAs-based van der Waals heterojunctions.