Programme

O.21 -- Oral, VCTP-50

Date: Thursday, 7 August 2025

Time: 11:20 - 11:45

Effects of boron or nitrogen dopants on electronic and optical properties of the graphene/h-BN heterostructure

Nguyen Luu Thanh Ngan

Nguyen Luu Thanh Ngan 1,2, and Do Ngoc Son 1,2,* 1 Ho Chi Minh City University of Technology (HCMUT), 268 Ly Thuong Kiet, District 10, Ho Chi Minh City, Vietnam. 2 Vietnam National University Ho Chi Minh City, Linh Trung Ward, Ho Chi Minh City, Vietnam. *E-mail: dnson@hcmut.edu.vn

Two-dimensional (2D) materials have emerged as promising candidates for advanced semiconductor devices due to their unique quantum and surface-dominated properties [1]. Among them, van der Waals heterostructures, formed by stacking atomically thin layers, enable new functionalities beyond those of individual components [2]. The graphene/hexagonal boron nitride (G/h-BN) system combines the excellent conductivity of graphene with the insulating characteristic of h-BN [3,4] to effectively tailor its optical properties [5]. However, the effects of B and N dopants on the optical properties of G/h-BN remain ambiguous. This work performs the first-principles investigation to clarify the problem. The study examines the structural configurations, the stability of various dopant positions, and the corresponding changes in electronic band structures, density of states, and optical absorption and emission characteristics. The findings will offer theoretical guidance for designing tunable 2D materials for nanoelectronic and optoelectronic applications. References [1] K. S. Novoselov et al., “Electric field effect in atomically thin carbon films,” Science, vol. 306, pp. 666–669, 2004. [2] A. K. Geim and I. V. Grigorieva, “Van der Waals heterostructures,” Nature, vol. 499, pp. 419–425, 2013. [3] C. R. Dean et al., “Boron nitride substrates for high-quality graphene electronics,” Nat. Nanotechnol., vol. 5, pp. 722–726, 2010. [4] G. Giovannetti et al., “Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations”, Phys. Rev. B 76, 073103, 2007. [5] S. Tyagi, and R. Ahuja, “Electronic structure modulation of graphene via interaction with doped h-BN monolayer,” Phys. Chem. Chem. Phys., vol. 21, pp. 20279–20288, 2019.

Presenter: Ngân Lưu Thanh Nguyễn