Suppressing the vdW Gap‐Induced Tunneling Barrier by Constructing Interfacial Covalent Bonds in 2D Metal–Semiconductor Contacts

• Published in: Advanced functional materials 2025-01, Vol.35 (2), p.n/a
• Main Authors: Shan, Wenchao, Shi, Anqi, Xin, Zhengyang, Zhang, Xiuyun, Wang, Bing, Li, Yongtao, Niu, Xianghong
• Format: Article
• Language: English
• Subjects: 2D material; Chemical bonds; Contact resistance; Covalence; Covalent bonds; Current carriers; density functional theorymetal‐semiconductor contacts; Electron states; Nanotechnology devices; Schottky barrier; Semiconductor materials; Semiconductors; Tunnel construction; tunneling‐barrier; Two dimensional materials; Zirconium
• ISSN: 1616-301X; 1616-3028
• DOI: 10.1002/adfm.202412773

2D metal and semiconductor materials provide a promising solution to realize Ohmic contacts by suppressing the strong Fermi level pinning (FLP) effect due to without dangling bonds. However, the 2D metal‐semiconductor Van der Waals (vdW) interfaces induce an inevitable tunnel barrier, significantly restraining the injection of charge carriers into the conduction channel. Herein, by replacing the vdW bond with the covalent bond in interfaces, the Ohmic and tunneling‐barrier‐inhibition contacts are realized simultaneously based on the 2D XSi2N4 (X = Cr, Hf, Mo, Ti, V, Zr) semiconductor and the 2D Mxene metal family. Taking 60 2D Mxene‐XSi2N4 contacts as examples, although the vdW‐type contacts exhibit Ohmic contacts, the tunneling probability (PTB) can be as low as 0.4%, while the PTB can increase to 88.09% by removing the Mxene terminations at the adjacent interface to form the covalent bond. The weak FLP and Ohmic contacts are retained at covalent bond interfaces since the outlying Si─N sublayer protects the band‐edge electronic states of XSi2N4 semiconductors. This work provides a straightforward strategy for advancing high‐performance and energy‐efficient 2D electronic nanodevices. Although 2D metal and semiconductor materials provide a promising solution to realize ohmic contacts, the additional van der Waals (vdW) gap inevitably induces a large tunneling barrier, significantly restraining the charge transport. By effectively replacing the vdW bond with the covalent bond at 2D interfaces, weakening the tunneling barrier and realizing Ohmic contacts can be achieved simultaneously.