High-throughput screening of phase-engineered atomically thin transition-metal dichalcogenides for van der Waals contacts at the Schottky–Mott limit  

作　　者：Yanyan Li Liqin Su Yanan Lu Qingyuan Luo Pei Liang Haibo Shu Xiaoshuang Chen 

机构地区：[1]College of Optical and Electronic Technology,China Jiliang University,Hangzhou,the People's Republic of China [2]National Laboratory for Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Science,Shanghai,the People's Republic of China

出　　处：《InfoMat》2023年第7期93-105,共13页信息材料（英文）

基　　金：National Natural Science Foundation of China,Grant/Award Number:62174151;Natural Science Foundation of Zhejiang Province,Grant/Award Numbers:LZ22F040003,Q21A050007。

摘　　要：A main challenge for the development of two-dimensional devices based on atomically thin transition-metal dichalcogenides(TMDs)is the realization of metal–semiconductor junctions(MSJs)with low contact resistance and high charge transport capability.However,traditional metal–TMD junctions usually suffer from strong Fermi-level pinning(FLP)and chemical disorder at the interfaces,resulting in weak device performance and high energy consump-tion.By means of high-throughput first-principles calculations,we report an attractive solution via the formation of van der Waals(vdW)contacts between metallic and semiconducting TMDs.We apply a phase-engineering strategy to create a monolayer TMD database for achieving a wide range of work func-tions and band gaps,hence offering a large degree of freedom to construct TMD vdW MSJs with desired contact types.The Schottky barrier heights and contact types of 728 MSJs have been identified and they exhibit weak FLP(-0.62 to-0.90)as compared with the traditional metal–TMD junctions.We find that the interfacial interactions of the MSJs bring a delicate competition between the FLP strength and carrier tunneling efficiency,which can be uti-lized to screen high-performance MSJs.Based on a set of screening criteria,four potential TMD vdW MSJs(e.g.,NiTe_(2)/ZrSe_(2),NiTe_(2)/PdSe_(2),HfTe_(2)/PdTe_(2),TaSe_(2)/MoTe_(2))with Ohmic contact,weak FLP,and high carrier tunneling probability have been predicted.This work not only provides a fundamental understanding of contact properties of TMD vdW MSJs but also renders their huge potential for electronics and optoelectronics.

关 键 词：density functional theory Fermi-level pinning metal-semiconductor junctions transition-metal dichalcogenides van der Waals contact 

分 类 号：TB30[一般工业技术—材料科学与工程]