MoS₂/As₂O₃界面特性的第一性原理研究

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关键词： MoS2/As2O3 ;无机分子晶体;范德华界面;电子特性;栅极电介质中图分类号：073 文献标志码：A 文章编号：1673-5072（2025）03-0303-08

Abstract ：The interfacial interaction and electronic properties of MoS2/As2O3 was elucidated through firstprinciples calculations based on density functional theory.The research finds that high-temperature molecular dynamics simulations indicate good thermal stability of the interface.The adsorption capacity of the interface is ，and there is no significant redistribution of electron-hole at the interface. The charge transfer between As2O3 and MoS2 is only 0.03e ，and the interaction between the MoS2/As2O3 interfaces is mainly weak vdW force.Among them，the effective mass of MoS2 increases slightly，without changing its intrinsic electronic characteristics.The MoS2/As2O3 interface exhibits a type-I band shift， with VBO and CBO values of 0.88eV and 1.19eV respectively. The CBO is large enough to minimize hole tuning，and VBO is close to 1 eV.In summary，the inorganic molecular crystal As2O3 has the potential to be used as a high-performance field-effct transistor gate dielectric material，so as to promote the miniaturization of devices，the improvement in performance，and the realization of new functions.

Keywords ： MoS2/As2O3 ;inorganic molecular crystals ;van der Waals interface;electronic properties ;gate dielectric material

二维（2D）材料在晶体管尺寸微缩方面表现出超越硅的潜力，尤其是当物理尺寸下降至亚10纳米量级时。（剩余11580字）