Programme

P.39 -- Posters, VCTP-51

Date: Tuesday, 4 August 2026

Time: 09:30 - 10:30

Electronic and thermoelectric properties of \mathrm{WSe}_2 under the adsorption of VOCs: First-principles study

Nguyen Luu Thanh Ngan (1,2), Nguyen Vu Dang Khoa (1,2), Nguyen Thi My Ngoc (1,2), Tran Phuong Dung (3,4), Huynh Tat Thanh (2,5), Pham Ngoc Thanh (2,5), and Do Ngoc Son (1,2,*)

(1) Ho Chi Minh City University of Technology (HCMUT), 268 Ly Thuong Kiet, Dien Hong Ward, Ho Chi Minh City, Vietnam; (2) Vietnam National University Ho Chi Minh City, Linh Xuan Ward, Ho Chi Minh City, Vietnam; (3) University of Science, Vietnam National University, Ho Chi Minh City, Vietnam; (4) Ho Chi Minh City University of Education, Ho Chi Minh City, Vietnam; (5) An Giang University, VNU-HCM, 18 Ung Van Khiem Street, Long Xuyen Ward, An Giang Province, Vietnam. *E-mail: dnson@hcmut.edu.vn

Detecting volatile organic compounds (VOCs) from exhaled breath linked to cancers could provide a non-invasive approach for early diagnosis. Transition metal dichalcogenides, a family of two-dimensional materials, are promising candidates for VOC sensors. sensors. We herein investigate the sensing properties of \mathrm{WSe}_2 monolayers toward specific VOCs using van der Waals density functional theory calculations. We also elucidate the electronic properties of the substrates upon the adsorption of VOCs. We believe that these findings will contribute to the development of highly sensitive nano-sensors for the early detection of cancer-related VOCs, thereby enhancing diagnosis and facilitating early interventions that can significantly improve survival rates. Acknowledgement: This research was funded by Vietnam National University HoChiMinh City (VNU-HCM) under grant number A2025-20-02.

Presenter: Nguyễn Lưu Thanh Ngân