二維半金屬/硅異質(zhì)結(jié)中肖特基勢壘高度的準確高效預測

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Abstract： Theaccurate prediction the Schottky barrier height（SBH）holds significant importance for optimizing the performance semimetal/semiconductorheterojunction devices. Two-dimensional semimetal/semiconductor heterostructures have now been extensively studiedexperimentally.However，first-principles predictions the corresponding SBH typically PredictionSchottky Barriersusingsmallsupercellmodel AX AX' AX" BY PtTe/Si heterojunction Conducton b b0 bD Dsi bsi 1. 0.0 0 1.0 0. aD L Step1 J asi Step a Step a 88 國 AX/AX'homojunction AX'/AX" homojunction AX"/BY heterojunction 0. 1.0 bD as D 0 asi 00 Valence B 11 aD asi bDbsi bsi bsi 1f Fy 1/Layerrequire solving the ab initio Hamiltonian in supercells containing more than 10 atoms.This high computational complexity not onlyresults in extremelylow eficiency but also hinders the design optimization heterojunction devices.Herein， weapplydensity functional theory withacore-level energyalignmentmethodfortransition-metal-ditelluride semimetal/silicon junctions， which enables a reductionin supercellsize byone order magnitude.The predicted SBHs show excelent agreement with experiment. We further investigate diferent D semimetal compounds，finding thatall cidates exhibit lower SBHsfor holes than electrons，with thickness efects becoming negligible beyond three to five layers.This studypresentsanefcientframework forcalculating SBH incomplexheterostructures provides theoretical guidance for the efficient design high-performance D semimetal heterojunction devices.

KeyWords：Schottkybarier height;Semimetal/silicon heterostructure；Core-level energy alignment method; First principles; Lattice mismatch

摘要：肖特基勢壘高度（SBH）的準確預測對優(yōu)化半金屬/半導體異質(zhì)結(jié)器件的性能至關(guān)重要。（剩余12176字）