Programme

P.66 -- Poster, VCTP-45

Date: Wednesday, 14 October 2020

Time: 08:30 - 10:00

Online presentation

Diverse Structural and Electronic Properties of Si-Doped Graphene

Vo Van On1,* Nguyen Thi Nhat Hang 2 and Nguyen Duy Khanh 3,4*

1:Institute of Applied Technology - Thu Dau Mot University, Binh Duong province, Vietnam; 2: . Faculty of Food Science and Technology - Thu Dau Mot University, Binh Duong province, Vietnam; 3: 3Advanced Institute of Materials Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam; 4:Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam; *: Corresponding at onvv@tdmu.edu.vn; nguyenduykhanh@tdtu.edu.vn

A complete theoretical framework has been developed under the first principles calculations to explore the diverse structural and electronic properties of Si-doped graphene systems, including the adatom-diversified geometric structures, atom-dominated electronic band structures, spatial charge density, variations in spatial charge density and atom- and orbital-projected density of states (DOSs). Such physical quantities draw together a distinct physical and chemical picture in the studying systems. The planar geometric structure still remains regardless of various Si doping concentrations, clearly evidencing for presence of the very strong Si-C chemical bonds on the nanosheet. An indirect energy gap of 2.5 eV is induced in the fully Si-substituted graphene nanosheet and it is much shrunk under the various atom arrangements in 50% Si-substituted ones or even vanished in the single adatom-substituted one. The typical orbital hybridization mechanisms in the Si-doped graphene systems are fully identified by the developed first-principles quantities.

Presenter: On Van Vo

Presentation file: