Programme

P.11 -- Poster, VCTP-49

Date: Wednesday, 31 July 2024

Time: 08:30 - 10:00

Study of adsorption effects of acetone and acetonitrile on defected Penta-PdSe2 nanoribbons

Nguyen Hai Dang (1,2), Pham Thi Bich Thao (1), Vo Khuong Dien (3,4), Do Minh Hoat (5,6), Nguyen Duy Khanh (7,8) and Nguyen Thanh Tien (2)

(1) Faculty of Basic Department, Nam Can Tho University (2) College of Natural Sciences, Can Tho University (3) Division of Applied Physics, Dong Nai Technology University (4) Faculty of Engineering, Dong Nai Technology University (5) Institute of Theoretical and Applied Research, Duy Tan University (6) Faculty of Natural Sciences, Duy Tan University (7) Laboratory for Computational Physics, Van Lang University (8) Faculty of Mechanical – Electrical and Computer Engineering, School of Technology, Van Lang University

This work employs Density Functional Theory (DFT) calculations to investigate the structural and electronic properties of ZZ7 p-PdSe2 nanoribbons (ZZ7) with various vacancy defects. Specifically, the nanoribbons exhibit excellent thermal stability, evidenced by significantly negative formation energies of around -3.9 eV. This suggests their ability to maintain stability even at high temperatures. Different vacancy defect types result in diverse geometric configurations, highlighting the structural diversity among them. Particularly, the ZZ7-V2Se structure stands out with enhanced features, especially in its strong adsorption capability for acetone and acetonitrile. Initially, ZZ7 nanoribbons exhibit nonmagnetic metallic behavior. However, the introduction of vacancy defects alters their electronic properties: ZZ7-VPd and ZZ7-VSe show ferromagnetic half-metallic band structures. ZZ7-VPd+Se and ZZ7-V2Se exhibit ferromagnetic semi-metallic band structures. The ZZ7-V2Se structure is identified as a highly effective substrate for acetone and acetonitrile adsorption, with significant adsorption energies observed -1.2 eV for acetone and -0.86 eV for acetonitrile, indicating strong adsorption capabilities. The adsorption of acetone and acetonitrile is characterized as physisorption, involving no chemical bond formation. Post-adsorption, significant changes in electronic properties are observed in ZZ7-V2Se , transitioning from ferromagnetic semi-metallic DOS to ferromagnetic half-metallic DOS for ZZ7-V2Se-acetone-8 and ferromagnetic semiconducting DOS for ZZ7-V2Se-acetonitrile-11. These detailed findings provide a comprehensive understanding of acetone and acetonitrile adsorption on the promising ZZ7-V2Se structure, offering valuable insights for practical applications in nano-sensor technologies.

Presenter: Nguyễn Hải Đăng