Programme

O.46 -- Oral, VCTP-51

Date: Thursday, 6 August 2026

Time: 16:00 - 16:20

Efficient tuning essential properties of semiconducting silicon carbide nanoribbons through rich p-type fluorination effects

Dang Phuc Dam(1), Pham Ngoc Thanh(2,3,4), Quoc Duy Ho(5), Huynh Khanh Van(1), Nguyen Hai Dang(6), Vo Khuong Dien(1), Nguyen Thanh Tien(1), Duy Khanh Nguyen(7,8)

(1) School of Natural Sciences, Can Tho University, Can Tho City, Vietnam (2) Faculty of Engineering, Technology and Environment, An Giang University, Long Xuyen 880000, Vietnam (3) Climate Change Institution, An Giang University, Long Xuyen 880000, Vietnam (4) Vietnam National University, Ho Chi Minh City 700000, Vietnam (5) Department of Mathematics and Physics, Universitetet i Stavanger, Stavanger, Norway (6) Faculty of Basic Sciences, Nam Can Tho University, Can Tho City, Vietnam (7) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam (8) Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University, Ho Chi Minh City, Vietnam

Using comprehensive density functional theory (DFT) calculations, this study systematically investigates the structural, electronic, and magnetic properties of armchair silicon carbide nanoribbons (ASiCNRs) under various fluorine (F) adsorption concentrations and configurations. The underlying physical and chemical mechanisms are elucidated through detailed analyses of optimized geometries, adsorption energies, phonon spectra, one-dimensional electronic band structures, orbital-projected density of states (PDOSs), charge density distributions, crystal orbital Hamilton population (COHP), and spin density distributions. The results reveal that F atoms preferentially adsorb at the top sites of Si atoms, forming energetically favorable and chemically robust F–Si bonds. Pristine ASiCNRs exhibit non-spin-polarized semiconducting behavior with a direct bandgap of 2.37 eV and maintain a planar hexagonal lattice confined along the ribbon direction. Upon fluorination, significant structural reconstruction occurs, leading to a buckled one-dimensional geometry driven by strong F–Si interactions. Depending on the fluorine concentration and adsorption distribution, the electronic and magnetic characteristics can be effectively tuned, giving rise to a wide range of states, including p-type non-spin-polarized semiconductors, p-type spin-polarized semiconductors, metals, and half-metals. The p-type doping mechanism originates from substantial charge transfer between the ASiCNR substrate and highly electronegative F adatoms, resulting in hole generation within the nanoribbon framework. These findings demonstrate that fluorination provides an effective strategy for engineering the electronic and magnetic properties of ASiCNRs, highlighting their considerable potential for next-generation nanoelectronic, optoelectronic, and spintronic applications. Keywords: DFT calculations, silicon carbide nanoribbons, fluorine adsorptions, p-type doping, one-dimensional electronic structures, ferromagnetic semiconductors.

Presenter: Dang Phuc Dam