Skip navigation


  • DSpace logo
  • Home
  • Collections
  • Researcher Profile
  • Explore by
    • Researcher Profile
  • VGU library
  • Help
  • User Guide
  • Sign on to:
    • My DSpace
    • Receive email
      updates
    • Edit Account details

VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/73
Title: Surface functionalization of GeC monolayer with F and Cl: Electronic and optical properties
Authors: Tuan V.Vu 
Nguyen T.T. Anh 
Duy P. Tran 
D.M. Hoat 
Nguyen T.T.Binh 
Tong Duy Hien 
Bui D.Hoi 
Chuong V.Nguyen 
Huynh V. Phuc 
Nguyen N. Hieu 
Keywords: Monolayer GeC;Surface functionalization;Optical properties;Milliken population
Issue Date: 2020
Publisher: Elsevier
Journal/Book titles: Superlattices and Microstructures 
Series/Report no.: Vol. 137;
Abstract: 
In this work, we systematically investigate the electronic and optical properties of surface-functionalized GeC monolayer with F and Cl using density functional theory. Our calculations indicate that the surface functionalization of the GeC with F and C atoms leads to the disruption of the planar structure of the GeC monolayer and the surface-functionalized GeC monolayer has a low-bucking structure. At equilibrium, all four configurations of surface-functionalized GeC monolayer with F and Cl, i.e., F–GeC–F, F–GeC–Cl, Cl–GeC–F, and Cl–GeC–Cl, are direct semiconductors. Their band gaps vary from 2.839 eV to 3.175 eV which are calculated using Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Compared to the other configurations, the formation energy of F–GeC–F is the smallest, , which implies that this configuration is the most likely to occur. We also used the Mulliken population analysis to estimate the internal charge distribution and transferred charge in the systems. The functionalization of the surface leads to the shifting the first optical gap of the material. The fully chlorination of GeC causes its absorption coefficient to increase significantly, up to cm−1 at the incident light energy of 13.173 eV. Besides, surface-functionalized GeC monolayer with F and Cl strongly absorbs light in the near ultraviolet region. Our calculation results provide detailed information on how to change the electronic and optical properties of monolayer GeC by surface functionalization, which has promising applications in opto-electronic devices.
Index & Ranking: SCI (Q2)
URI(1): http://epub.vgu.edu.vn/handle/dlibvgu/73
DOI: 10.1016/j.spmi.2019.106359
Appears in Collections:ARTICLE/BOOK PUBLICATION

Show full item record

Page view(s)

172
checked on Apr 4, 2026

Google ScholarTM

Check

Altmetric

Altmetric


Items are protected by © Copyright of Vietnamese - German University Library

© Copyright 2020 by Vietnamese - German University Library.
Add: Ring road 4, Quarter 4, Thoi Hoa Ward, Ben Cat City, Binh Duong Province
Tel.:(0274) 222 0990. Ext.: 70206