二维半金属/硅异质结中肖特基势垒高度的准确高效预测

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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 国 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：肖特基势垒高度（SBH）的准确预测对优化半金属/半导体异质结器件的性能至关重要。（剩余12176字）