Programme

O.9 -- Oral, VCTP-50

Date: Tuesday, 5 August 2025

Time: 11:35 - 12:00

Tunable Thermal Transport in Hole-Doped Monolayer Penta-Graphene: A First-Principles and Machine Learning Study

Nguyen Thanh Tien 1, Duy Khanh Nguyen 2,3, Pham Thi Bich Thao 1, Le Nhat Thanh 1, and Vo Khuong Dien 4

1) College of Natural Sciences, Can Tho University, 3-2 Road, Can Tho City 94000, Vietnam 2) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam 3) Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam 4) FPT University, Can Tho Campus, Can Tho, Vietnam

Electron–phonon coupling (EPC) in semiconductors is typically much weaker than phonon–phonon (ph–ph) scattering, and its effect on lattice thermal conductivity (κₗ) is often considered negligible. Here, using first-principles calculations combined with machine learning, we show that in the monolayer penta-graphene, EPC can surpass intrinsic ph–ph scattering under carrier doping. Near the Van Hove singularity, high hole doping levels lead to a fourfold reduction in κₗ at room temperature and suppress its temperature dependence. This anomalous behavior arises from the joint effects of mirror symmetry breaking and weak ph–ph scattering dominated by normal processes. Our results reveal a new mechanism for tuning heat transport in 2D materials via doping-enhanced EPC, offering pathways for thermal management and device engineering. References [1] Thanh Tien, Nguyen, Bich Thao, Pham Thi, Duy Khanh Nguyen, Nhat Le Thanh, and Vo Khuong Dien. "Thermoelectric properties of penta-InP5: A first-principles and machine learning study." Journal of Applied Physics 137, no. 8 (2025).

Presenter: Vo Khuong Dien