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.