期刊
SMALL
卷 -, 期 -, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.202303675
关键词
all-MXene metal-semiconductor junctions; carrier tunneling probability; Fermi-level pinning; high-throughput calculations; interface polarization
This study reports a new class of vdW metal-semiconductor junctions (MSJs) entirely composed of atomically thin MXenes. Through high-throughput first-principles calculations, 80 stable metals and 13 stable semiconductors are screened from 2256 MXene structures. The selected MXenes cover a broad range of work functions and bandgaps, providing a versatile material platform for constructing all-MXene vdW MSJs. The formation of all-MXene vdW MSJs leads to interfacial polarization, resulting in the deviation of Schottky barrier heights from the prediction of Schottky-Mott rule.
Van der Waals (vdW) metal-semiconductor junctions (MSJs) exhibit huge potential to reduce the contact resistance and suppress the Fermi-level pinning (FLP) for improving the device performance, but they are limited by optional (2D) metals with a wide range of work functions. Here a new class of vdW MSJs entirely composed of atomically thin MXenes is reported. Using high-throughput first-principles calculations, highly stable 80 metals and 13 semiconductors are screened from 2256 MXene structures. The selected MXenes cover a broad range of work functions (1.8-7.4 eV) and bandgaps (0.8-3 eV), providing a versatile material platform for constructing all-MXene vdW MSJs. The contact type of 1040 all-MXene vdW MSJs based on Schottky barrier heights (SBHs) is identified. Unlike conventional 2D vdW MSJs, the formation of all-MXene vdW MSJs leads to interfacial polarization, which is responsible for the FLP and deviation of SBHs from the prediction of Schottky-Mott rule. Based on a set of screening criteria, six Schottky-barrier-free MSJs with weak FLP and high carrier tunneling probability (>50%) are identified. This work offers a new way to realize vdW contacts for the development of high-performance electronic and optoelectronic devices.
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