publication . Preprint . Other literature type . Article . 2015

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Gaoxue Wang; Ravindra Pandey; Shashi P. Karna;
Open Access English
  • Published: 27 Apr 2015
Abstract
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp2 bonds with the native atoms. On the other hand, N, O and F, which are more electronegative th...
Subjects
free text keywords: Physics - Chemical Physics, Condensed Matter - Materials Science, Interstitial defect, Phosphorene, chemistry.chemical_compound, chemistry, Lone pair, Crystallographic defect, Physics, Direct and indirect band gaps, Band gap, Density functional theory, Electronegativity, Condensed matter physics
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publication . Preprint . Other literature type . Article . 2015

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Gaoxue Wang; Ravindra Pandey; Shashi P. Karna;