Programme

P.16 -- Posters, VCTP-50

Date: Tuesday, 5 August 2025

Time: 08:30 - 10:00

Tuning electronic and magnetic properties of semiconducting silicon carbide nanoribbons using hydrogen doping: A first-principles investigation

Dang Phuc Dam (1), Nguyen Thanh Tien (1), To Vinh Bao (2), Duy Khanh Nguyen (3,4)

(1) College of Natural Sciences, Can Tho University, Can Tho City, Vietnam; (2) Institute of Information Technology Training and Digital Transformation, Thu Dau Mot University, Binh Duong Province, Vietnam; (3) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam; (4) Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam

One-dimensional (1D) silicon carbide nanoribbons (SiCNRs) arranging in planar hexagonal lattice, are emerging as potential 1D semiconducting materials owing to their tunable physical properties and unique hybridization characteristics. Using the first-principles calculations, we have systematically explored the rich effects of hydrogen adsorption at various concentrations and distributions on the structural, electronic, and magnetic properties of silicon carbide nanoribbons with armchair and zigzag edge shapes (ASiCNRs and ZSiCNRs). The hydrogen adsorptions result in the stable buckled 1D structures, whereas a transition toward sp³-like hybridization is occured. The pristine ASiCNRs exhibit as nonmagnetic semiconductor with a direct bandgap of 2.34 eV that becomes ferromagnetic semiconductors with diverse bandgaps and magnetic moments ranging from 1 to 7 μB under various hydrogen adsorptions. Meanwhile, the pristine ZSiCNRs behaves as ferromagnetic semiconductor with spin-splitting bandgap and small magnetic moment that is enhanced under various hydrogenations. The key mechanisms are explored through comprehensive density functional theory (DFT) quantities, including spin-spliting 1D electronic band structures, orbital- and spin-decomposed density of states (DOSs), spin density distribution, and charge density distributions. These findings evidence the highly potential of hydrogenated SiCNRs as versatile 1D materials for future electronic, optoelectronic, and spintronic applications. Keywords: DFT calculations, silicon carbide nanoribbons, armachair and zigzag edges, hydrogen adsorptions, one-dimensional electronic structures, ferromagnetic semiconductors.

Presenter: Dang Phuc Dam