First-principles investigation of polytypic defects in InP

Dam Vedel, C., Smidstrup, S. and Georgiev, V. P. (2022) First-principles investigation of polytypic defects in InP. Scientific Reports, 12, 19724. (doi: 10.1038/s41598-022-24239-w) (PMID:36385159) (PMCID:PMC9669039)

[img] Text
285187.pdf - Published Version
Available under License Creative Commons Attribution.

1MB

Abstract

In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable Wurtzite phase, with an emphasis on the rotational twin plane defect, which forms due to the polytypic nature of InP. We found that the transition of the band structure across the interface is anisotropic and lasts 7 nm (3.5 nm). Due to this, a crystal-phase quantum well would require a minimal width of 10 nm, which eliminates rotational twin planes as possible quantum wells. We also found that for conducting current, the interfaces increase conductivity along the defect-plane ([112¯]), whereas due to real growth limitations, despite the interfaces reducing conductivity across the defect-plane ([111]), we found that a high degree of polytypic defects are still desirable. This was argued to be the case, due to a higher fraction of Wurtzite segments in a highly phase-intermixed system.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Vedel, Christian Dam and Georgiev, Professor Vihar
Authors: Dam Vedel, C., Smidstrup, S., and Georgiev, V. P.
College/School:College of Science and Engineering > School of Engineering > Electronics and Nanoscale Engineering
Journal Name:Scientific Reports
Publisher:Nature Research
ISSN:2045-2322
ISSN (Online):2045-2322
Copyright Holders:Copyright © 2022 The Authors
First Published:First published in Scientific Reports 12:19724
Publisher Policy:Reproduced under a Creative Commons license

University Staff: Request a correction | Enlighten Editors: Update this record

Project CodeAward NoProject NamePrincipal InvestigatorFunder's NameFunder RefLead Dept
306142Defect Simulation and Material Growth of III-V Nanostructures- European Industrial Doctorate ProgramVihar GeorgievEuropean Commission (EC)860095ENG - Electronics & Nanoscale Engineering