Programme

O.7 -- Oral, VCTP-48

Date: Tuesday, 1 August 2023

Time: 11:10 - 11:35

Structural, electronic, and electronic transport properties of the 1D pentagonal single layer PdSe2 materials: a computational approach

Nguyen Thanh Tien (1), Phạm Thi Bich Thao (1), Nguyen Hai Dang (1,2), Vo Huu Cau (3) and Vu Hoang Huy (1)

(1) College of Natural Sciences, Can Tho University, Vietnam. (2) Faculty of Fundamental Science, Nam Can Tho University, Vietnam. (3) Thanh Khe High School, Da Nang, Vietnam.

Two-dimensional novel pentagonal materials (2Dpenta) have gained a lot of attention being a new class of materials with unique properties that could influence future technologies. In this work, the structural, electronic, and transport properties of the pentagonal one-dimensional derivation (nanotubes, nanoribbons) were systematically investigated. The stability and electronic properties of one-dimensional pentagonal single layer PdSe2 (1D p-PdSe2) with different sizes and under uniaxial small strain are investigated by using density functional theory. The studied structures experience an indirect to direct band gap transition with variation of the band gap as the changed size. In addition, under uniaxial small strain, the survey structures are stable and can still keep the pentagonal ring structure. The electronic band structure and band gap are strongly affected by the uniaxial strain. The evolution of band gap versus the strain as linear. The electron transport properties were investigated by calculating the I-V characterization. The results of this investigation bring a better understanding of the 1D p-PdSe2, opens up potential applications in next generation electronic devices and electromechanical sensors.

Presenter: Nguyen Thanh Tien