Self-intercalation strategy for enhanced transport in all-MoX₂ (X = S, Se) lateral heterostructures: a first-principles study.

Authors

Huan Wang, Xiaojie Liu, Hui Wang, Haitao Yin

Published in

Physical chemistry chemical physics : PCCP. Jul 09, 2026. Epub Jul 09, 2026.

Abstract

To address the challenge of developing post-Moore-era field-effect transistors, we propose a self-intercalation (si) strategy that converts semiconducting MoX₂ (X = S, Se) into a metallic si-MoX₂ phase, enabling the construction of all-MoX₂ lateral heterojunctions. Using first-principles calculations, we systematically investigate the electronic structure of si-MoX₂ and the transport properties of the resulting si-MoX₂/MoX₂ heterojunctions. The results indicate that band hybridization induced by the intercalated Mo atoms drives the semiconductor-to-metal transition. Among the lateral heterojunctions, si-MoS₂/MoS₂ exhibits significantly higher conductivity than si-MoSe₂/MoSe₂, delivering a current density of 1447 µA µm^-1 at a bias of 0.7 V and a low contact resistance of 242 Ω µm. Moreover, the heterojunction features a low contact potential difference, which supports low-voltage operation. This design opens a new, all-2D material route toward advanced electronic devices at the sub-3 nm node.

PMID:
42423019
Bibliographic data and abstract were imported from PubMed on 09 Jul 2026.

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