Fig. 1. First-principles calculations theoretical framework and current research hotspots in InAs-based vdW heterojunctions

Fig. 2. （a）Crystal structure of bulk InAs^［1］. Top and side view of geometric structures for（b-c）monolayer^［62］ and（d-e）bilayer^［50］ InAs with highlighted primitive unit cells

Fig. 3. InAs-based vdW stacking configurations. From top to bottom and left to right are（a）InTS/GR and AsTS/GR vdW heterostructures^［30］；（b）InAs/GaSb-ABII and InAs/GaSb-AAII vdW heterostructures^［34］；（c）InAs/InP-AA vdW heterostructures^［32］；（d）InAs/GaSb-AB5，InAs/GaAs-BB3 and InAs/InP-BB5 vdW heterostructures^［31］；（e）InAs/PbTe vdW heterostructures^［36］；（f）InTS（111）/GR vdW heterostructures^［28］；（g）GR/InTS（111）and GR/AsTS（$\overline{\mathrm{1}}\overline{\mathrm{1}}\overline{\mathrm{1}}$）vdW heterostructures^［27］；（h）MoS₂/InTS（111）and MoS₂/AsTS（$\overline{\mathrm{1}}\overline{\mathrm{1}}\overline{\mathrm{1}}$）vdW heterostructures^［27］；（i）MoS₂/InTS（111）and MoS₂/AsTS（111）vdW heterostructures^［35］；（j）GR/InAs and h-BN/InAs vdW heterostructures^［29］；（k）EuS/InAs（001）-C1，EuS/InAs（001）-C3 and EuS/InAs（001）-C4 vdW heterostructures^［33］；（l）GR/InAs（110），GNR/InAs（110），GR/Au/InAs（110）and GNR/Au/InAs（110）vdW heterostructures^［26］

Fig. 4. Interfacial charge transfer characteristics in InAs/GR vdW system.（a）InTS/GR vdW heterostructures，magenta and cyan represent the charge accumulation and depletion^［30］；（b）GR/Au/InAs vdW heterostructures^［26］；（c）InAs/GR vdW heterostructures，yellow and blue represent the charge accumulation and depletion^［37］；（d）InTS/GR vdW heterostructures，blue and red represent the charge accumulation and depletion^［28］；（e）GR/InAs vdW heterostructures，green and yellow represent the charge accumulation and depletion^［27］

Fig. 5. Band structures for（a-b）GR/InAs^{［26，27］}，（c）h-BN/InAs^［29］，（d）EuS/InAs^［33］ and（e）InAs/PbTe^［36］ vdW heterostructures；DOS for（f）MoS₂/InTS and（g）MoS₂/AsTS vdW heterostructures^［35］

Fig. 6. （a）DOS for the composite vdW system with insertion of monolayer BN between InAs and metal（Pd and Pt）^［37］；（b）I-V characteristics of InAs/GR vdW heterostructure device^［28］；（c）Trends in band gap variation of InAs/GaSb vdW heterostructures under external electric field modulation^［34］；（d）The SBH（ϕ_p and ϕ_n）and band gap（ϕ_p + ϕ_n）of GR/InAs vdW heterostructures under external electric fields modulation^［30］

Fig. 7. Optical absorption coefficient of（a）InAs/GaAs-BB3 and（b）InAs/GaSb-AB5^［31］，（c）InAs/GaSb-ABII and InAs/GaSb-AAII^［34］，（d）MoS₂/InAs^［27］，（e）InAs/InP^［32］ vdW heterostructures；（f）For InAs/GaAs and InAs/GaSb vdW heterostructures，the PCE can be as high as 20.65% and over 18%，respectively^［31］

Fig. 8. （a）Spin density across EuS/InAs vdW heterogeneous interface^［73］；（b）Spin polarization as a function of layer index in EuS/InAs vdW heterostructure^［33］

Table 1. Computational details (vdW correction functionals and exchange-correlation functionals where GGA-PBE is omitted). Computational results for structural parameters and electronic properties (interlayer distance d (Å), charge transfer ΔQ (e) and band gap E_g (eV)) of energetically stable InAs-based vdW heterojunctions. The plus sign indicates the charge transfer from 2D layered materials to InAs materials, and the minus sign is the opposite. The upper labels i and d indicate the indirect and direct band gap, respectively.