Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials
Loading...
Access rights
openAccess
CC BY
CC BY
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Other link related to publication (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Physical Review X, Volume 4, issue 3, pp. 1-7
Abstract
Impurities and defects frequently govern materials properties, with the most prominent example being the doping of bulk semiconductors where a minute amount of foreign atoms can be responsible for the operation of the electronic devices. Several computational schemes based on a supercell approach have been developed to get insights into types and equilibrium concentrations of point defects, which successfully work in bulk materials. Here, we show that many of these schemes cannot directly be applied to two-dimensional (2D) systems, as formation energies of charged point defects are dominated by large spurious electrostatic interactions between defects in inhomogeneous environments. We suggest two approaches that solve this problem and give accurate formation energies of charged defects in 2D systems in the dilute limit. Our methods, which are applicable to all kinds of charged defects in any 2D system, are benchmarked for impurities in technologically important h-BN and MoS2 2D materials, and they are found to perform equally well for substitutional and adatom impurities.Description
Keywords
Other note
Citation
Komsa, H-P, Berseneva, N, Krasheninnikov, A V & Nieminen, R M 2014, 'Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials', Physical Review X, vol. 4, no. 3, 031044, pp. 1-7. https://doi.org/10.1103/PhysRevX.4.031044