Abstract

Ohmic contacts play a crucial role in realizing high-performance electronic devices based on two-dimensional materials. The contact between semimetals and semiconductors can mitigate the formation of metal-induced gap states (MIGS), thereby reducing the SBH, enhancing the efficiency of high charge injection, and facilitating the establishment of ohmic contacts. This study involves a systematic exploration of the contact characteristics between the two-dimensional semimetal TiS2 and semiconductor MX2 (M = Mo, W, Cr, Zr, Hf; X = S, Se, Te) through first-principles calculations. It is found that the TiS2/MoSe2 and TiS2/WSe2 heterojunction achieve ohmic contact. Investigations into their transport properties reveal that significant currents can be observed at relatively low voltages, indicating excellent transport performance of these heterojunctions. The TiS2/CrSe2 and TiS2/HfSe2 contact heterojunctions also show low Schottky barrier height (SBH), with the barrier height being adjustable under strain. The SBH of TiS2/CrSe2 and TiS2/HfSe2 heterojunctions are very close to zero under stresses of 4 % and −4%, respectively. This also implies that our research can offer valuable guidance for the development of adjustable Schottky nano-devices and high-performance optoelectronic devices.

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