Programme

P.28 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

Defect and dopant engineering in silicene/MoS2 van der Waals heterostructures for next-generation gas sensing

Trong Nhan Duong (1,2,3), Duy Khanh Nguyen (1,2), Minh Triet Dang (3)

(1) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam; (2) Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam; (3) Can Tho University, 3-2 Road, Can Tho, Vietnam.

The development of next-generation environmental and industrial monitoring networks demands gas sensors that combine ultra-high sensitivity, chemical selectivity, and rapid recovery at room temperature. Two-dimensional van der Waals heterostructures are among the most promising candidates, yet their practical implementation is severely limited by the chemical inertness of basal planes and sluggish desorption kinetics. In this talk, we will present how atomic-scale design of Silicene/MoS2 heterostructures can address these long-standing challenges. Using density functional theory calculations, we reveal how controlled surface engineering, through atomic defect generation (VMo, VS, VMo2,…) and elemental co-doping (Au-B), modulates the electronic structure, adsorption strength, and interfacial charge transfer of the sensing platform. We systematically explore these defective and doped MoS2 capping layers, uncovering distinct chemisorption mechanisms, spintronic behaviors, and a dopant-driven semiconductor-to-metal transition that govern polysulfide-like anchoring and highly selective CO2 capture. These insights provide a direct link between atomic-level interactions and macroscopic sensor performance, guiding the rational design of advanced sensing materials with ultrafast recovery times (as low as 0.05 ns). The results highlight a unifying strategy to bridge computational materials design and practical gas sensing, paving the way toward sustainable, high-performance environmental monitoring networks.

Presenter: Duong Trong Nhan