Programme

P.31 -- Poster, VCTP-47

Date: Thursday, 4 August 2022

Time: 08:30 - 10:00

Applying first principle to study the structure, electrical and optical properties of Sc adsorbed ASiNRs

Thanh Tung Nguyen(1,2*), Thanh Xuân(3), To Vinh Bao(4)

1) Division of Computational Physics, Institute Computational Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam 2) Center for forecasting studies, Thu Dau Mot University, Binh Duong, Vietnam 3) Science office, Thu Dau Mot University, Binh Duong, Vietnam 4) Information Technology Center, Thu Dau Mot University, Binh Duong, Vietnam * Corresponding email: 221919002@student.tdtu.edu.vn, nttung@tdmu.edu.vn

In this project, we studying the structural, electrical, and magnetic properties of adsorption of Sc on Armchair Silicene nanoribbons (ASiNRs) in three steps. The first, the hollow position is chosen from four positions bridge, hollow, valley, and top because adsorbed energy is the largest. The second, with the bond length, Si-Si is 2.36 Å, and adsorption energy – 4.18 Å is the best structure state. Finally, the high Sc atom on the surface ASiNRs 1.25 Å was optimized. The result after Sc adsorbed ASiNRs, new materials are semi-metal, they have a magnetic property as candidates for the spintronic device, the electronic device in future. Keywords: adsorbed Sc, adsorption chemical, semi-metal

Presenter: Nguyen Thanh Tung