Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

65 Sitaatiot (Scopus)
23 Lataukset (Pure)

Abstrakti

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.
AlkuperäiskieliEnglanti
Artikkeli031044
Sivut1-7
JulkaisuPhysical Review X
Vuosikerta4
Numero3
DOI - pysyväislinkit
TilaJulkaistu - 2014
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

Tutkimusalat

  • 2D materials
  • defects
  • first principles

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