Native point defects in mono and bilayer phosphorene

Kundu, S and Naik, MH and Jain, M (2020) Native point defects in mono and bilayer phosphorene. In: Physical Review Materials, 4 (5).

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Abstract

We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono and bilayer phosphorene. We calculate the formation energies, quasiparticle defect states, and charge transition levels (CTLs) of these defects using ab initio density functional theory (DFT) and GW approximation to the electron self-energy. Using the DFT+GW two paths formalism for studying interstitial in monolayer phosphorene, we show that with the inclusion of electrostatic corrections CTLs can be calculated reliably. Our calculations show that all the native point defects have low formation energies 0.9-1.6 eV in neutral state. Furthermore, we find that vacancy in phosphorene behaves as an acceptorlike defect which can explain the p-type conductivity in phosphorene. On the other hand, interstitial can show both acceptor- and donorlike behavior. © 2020 American Physical Society.

Item Type:	Journal Article
Publication:	Physical Review Materials
Publisher:	American Physical Society
Additional Information:	Copyright for this article belongs to American Physical Society.
Keywords:	Calculations; Density functional theory; Electronic properties, Ab initio density functional theories (DFT); Electron self-energy; Electrostatic correction; Formation energies; Intrinsic point defects; Native point defects; P type conductivity; Self-interstitial, Point defects
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	11 Nov 2021 14:41
Last Modified:	11 Nov 2021 14:41
URI:	http://eprints.iisc.ac.in/id/eprint/66111

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