Instytut Podstawowych Problemów Techniki
Polskiej Akademii Nauk

Partnerzy

Y. Rostamiyan


Ostatnie publikacje
1.  Ghorbanzadeh Ahangari M., A. Hamed M., Fathalian M., Rostamiyan Y., Mallahi A., Effect of various defects on mechanical and electronic properties of zinc-oxide graphene-like structure: A DFT study, VACUUM, ISSN: 0042-207X, DOI: 10.1016/j.vacuum.2019.04.003, pp.Volume 165, July 2019, Pages 26-34-https://doi.org/10.1016/j.vacuum.2019.04.003, 2018

Streszczenie:
Abstract
In current study ab-initio based density functional theory (DFT) calculations were employed to determine the effect of different types of defect including the point (Stone-Wales (SW) and atom vacancies) and shape defects on mechanical and electronic properties of zinc oxide (ZnO) graphene-like sheet. Also, the density of states calculations (DOS) were done to give a better understanding of the electronic behavior of this structure under applied defects. With this purpose, different defects were applied to the surface of the ZnO graphene-like sheet and Young's modulus was calculated theoretically. Results showed that all applied defects had a negative effect on Young's modulus. SW defect had the lowest effect on Young's modulus among point defects. In terms of vacancy defects, increasing in the number of extracted atoms decreased modulus reversely. We also found from vacancy defects that extracting Zn atom decreased the properties more than extracting oxygen atom. So Zn atom has a higher effect on ZnO graphene-like sheet strength and stability compared to oxygen atom. The lowest obtained Young's modulus occurred in three atom vacancy with two missed Zn atoms. Furthermore, circular and square shape defects with various diameters were created on ZnO graphene-like sheet and Young's modulus was again considered.

Afiliacje autorów:
Ghorbanzadeh Ahangari M. - inna afiliacja
A. Hamed M. - inna afiliacja
Fathalian M. - inna afiliacja
Rostamiyan Y. - inna afiliacja
Mallahi A. - inna afiliacja

Kategoria A Plus

IPPT PAN

logo ippt            ul. Pawińskiego 5B, 02-106 Warszawa
  +48 22 826 12 81 (centrala)
  +48 22 826 98 15
 

Znajdź nas

mapka
© Instytut Podstawowych Problemów Techniki Polskiej Akademii Nauk 2024