Dangling bond defects in SiC: An ab initio study

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3C-SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3C-SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.

Original languageEnglish (US)
Article number045203
JournalPhysical Review B
Volume97
Issue number4
DOIs
StatePublished - Jan 10 2018

Fingerprint

Dangling bonds
Defects
defects
Vacancies
Hydrogen
isolation
leakage
Carbon
Crystalline materials
carbon
hydrogen
matrices
Experiments

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{b0c848ea96c34f2b8cbcf4166e557508,
title = "Dangling bond defects in SiC: An ab initio study",
abstract = "We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3C-SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3C-SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.",
author = "Tuttle, {Blair R.}",
year = "2018",
month = "1",
day = "10",
doi = "10.1103/PhysRevB.97.045203",
language = "English (US)",
volume = "97",
journal = "Physical Review B-Condensed Matter",
issn = "2469-9950",
publisher = "American Physical Society",
number = "4",

}

Dangling bond defects in SiC : An ab initio study. / Tuttle, Blair R.

In: Physical Review B, Vol. 97, No. 4, 045203, 10.01.2018.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Dangling bond defects in SiC

T2 - An ab initio study

AU - Tuttle, Blair R.

PY - 2018/1/10

Y1 - 2018/1/10

N2 - We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3C-SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3C-SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.

AB - We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3C-SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3C-SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.

UR - http://www.scopus.com/inward/record.url?scp=85040604428&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85040604428&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.97.045203

DO - 10.1103/PhysRevB.97.045203

M3 - Article

AN - SCOPUS:85040604428

VL - 97

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 2469-9950

IS - 4

M1 - 045203

ER -