Self-Intercalation Strategy for Enhanced Transport in All-MoX 2 (X = S, Se) Lateral Heterostructures: A First-Principles Study

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 a 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 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.