[1] PANG Q, QIAN J J, TANG Y X et al. First principles study on the type-Ⅱ g-C6N6/PtSSe heterojunction： a potential photocatalyst for overall water splitting. Materials Today Communications, 40, 109685(2024).

[2] HUANG M, LI Z H, CHENG F. Tunable electronic structures and interface contact in graphene/C3N van der Waals heterostructures. Acta Physica Sinica, 72, 147302(2023).

[3] ZHOU C Q, ZHANG H, LI K Y. First-principles study on photoelectric properties of Janus two-dimensional bilayer MoSSe/WSSe heterostructures. Journal of Synthetic Crystals, 52, 1668-1673(2023).

[4] BAO A D, MA Y Q, GUO X. First principles study on the structure and interface properties of GaSe/ZnS heterostructure. Journal of Synthetic Crystals, 53, 669-675(2024).

[5] WU H, TANG G P, XIAO S C et al. Research on two-dimensional graphene/VS2/BN van der waals multilayer heterostructure as anode material of LIBs. Acta Electronica Sinica, 52, 1543-1552(2024).

[6] CUI Z, WU H, BAI K F et al. Fabrication of a g-C3N4/MoS2 photocatalyst for enhanced RhB degradation. Physica E： Low-dimensional Systems and Nanostructures, 144, 115361(2022).

[7] WANG D, ZHANG Z W, HUANG B L et al. Few-layer WS2-WSe2 lateral heterostructures： influence of the gas precursor selenium/tungsten ratio on the number of layers. ACS Nano, 16, 1198-1207(2022).

[8] SUN X X, YIN S Q, YU H et al. A direction-sensitive photodetector based on the two-dimensional WSe2/MoSe2 lateral heterostructure with enhanced photoresponse. Results in Physics, 46, 106271(2023).

[9] LIU H B, LIU P Y, CHEN S Y et al. Computational investigation of structures and properties of graphene-borophene coplanar heterojunction. Journal of Atomic and Molecular Physics, 42, 81-86(2025).

[10] ZHAI F Y, ZHANG D B, CAO Z Q et al. The control of thermal conductivity in two-dimensional graphene/hexagonal boron nitride lateral heterostructures by pore defects. Journal of Atomic and Molecular Physics, 41, 72-77(2024).

[11] HERATH MUDIYANSELAGE D, DA B C, ADIVARAHAN J et al. β-Ga2O3-based heterostructures and heterojunctions for power electronics： a review of the recent advances. Electronics, 13, 1234(2024).

[12] MATSUI K, YOSHIURA K et al. One-shot multiple borylation toward BN-doped nanographenes. Journal of the American Chemical Society, 140, 1195-1198(2018).

[13] ABDULLAH N R, ABDULLAH B J, TANG C S et al. Properties of BC6N monolayer derived by first-principle computation： influences of interactions between dopant atoms on thermoelectric and optical properties. Materials Science in Semiconductor Processing, 135, 106073(2021).

[14] ABDULLAH N R, RASHID H O, TANG C S et al. Modeling electronic， mechanical， optical and thermal properties of graphene-like BC6N materials： role of prominent BN-bonds. Physics Letters A, 384, 126807(2020).

[15] SHI L B, YANG M, CAO S et al. Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N： first principles calculations. Journal of Materials Chemistry C, 8, 5882-5893(2020).

[16] JIANG N N, XIE Y, WANG S F et al. Electronic structure and carrier mobility of BC6N/BN van der Waals heterostructure induced by in-plane strains. Applied Surface Science, 623, 157007(2023).

[17] HAN W, XIE Y, SONG Y L et al. Effect of tensile strain on the electronic structure， optical absorptivity， and power conversion efficiency of the BC6N/ZnO van der Waals heterostructure. Physica E： Low-dimensional Systems and Nanostructures, 115908(2024).

[18] XIE Y, JIANG N N, HAN W et al. Electric field tunable electronic structures and ultrahigh power conversion efficiency of BC6N/MoSe2 van der Waals heterostructure： a promising material for high-efficiency solar cell applications. Journal of Physics and Chemistry of Solids, 192, 112067(2024).

[19] JIN X W, XIE Y, HAN W et al. Biaxial strain-modulated power conversion efficiency， electronic structures， and optical properties of type-Ⅱ MoS2/BC6N vdW heterostructure： a density functional theory study. Materials Today Communications, 40, 110012(2024).

[20] EBRAHIMI M, HORRI A, SANAEEPUR M et al. A comparative computational study of tunneling transistors based on vertical graphene-hBCN heterostructures. Journal of Applied Physics, 127(2020).

[21] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 54, 11169-11186(1996).

[22] TAYLOR J, GUO H, WANG J. Ab initio modeling of quantum transport properties of molecular electronic devices. Physical Review B, 63, 245407(2001).

[23] WALDRON D, HANEY P, LARADE B et al. Nonlinear spin current and magnetoresistance of molecular tunnel junctions. Physical Review Letters, 96, 166804(2006).

[24] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 77, 3865-3868(1996).

[25] KRESSE G, JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 59, 1758-1775(1999).

[26] LI X, ZHANG Z, XI J Y et al. TransOpt. A code to solve electrical transport properties of semiconductors in constant electron-phonon coupling approximation. Computational Materials Science, 186, 110074(2021).

[27] CUI Y Y, FAN W, LIU X et al. Electronic conductivity of two-dimensional VS2 monolayers： a first principles study. Computational Materials Science, 200, 110767(2021).

[28] WANG B, WANG J. Spin polarized I-V characteristics and shot noise of Pt atomic wires. Physical Review B, 84, 165401(2011).