Programme

P.81 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Enhanced Gas Sensing Performance via Au and B Co-doped Silicene/MoS2 Bilayer Heterostructures: A First-Principles Insight

Trong Nhan Duong (1,2), Nguyen Vo Anh Duy (3), Duy Khanh Nguyen (1,2), Minh Triet Dang (4)

(1) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam; nhan.duongtrong@vlu.edu.vn (2) Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam (3) FPT University, Can Tho campus, 600 Nguyen Van Cu street, Ninh Kieu, Can Tho, Viet Nam. (4) School of Education, Can Tho University, 3-2 Road, Can Tho, Vietnam.

The development of highly sensitive and selective gas sensors remains a significant challenge in environmental monitoring and industrial safety. This study presents a comprehensive first-principles investigation of gold (Au) and boron (B) doped silicene/MoS2 bilayer heterostructures for enhanced gas sensing performance toward CO and CO2 detection. Using density functional theory (DFT) and non-equilibrium Green's function (NEGF) methodologies, we systematically explore the structural stability, electronic properties, adsorption mechanisms, and electron transport characteristics of pristine and doped heterostructures. Our results indicate that Au and B doping substantially modifies the electronic structure, transitioning from semiconducting to metallic, thereby enhancing the sensitivity and responsiveness of the sensor through improved electron transfer and adsorption strength. Notably, the co-doped Au-B configuration demonstrates optimal sensing performance, characterized by significant adsorption energy, rapid recovery times, and pronounced charge transfer upon gas adsorption. These findings offer critical insights into atomic-scale interactions and present a viable strategy for designing advanced 2D material-based gas sensors with exceptional sensitivity and selectivity.

Presenter: Duong Trong Nhan