Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals

Márton Vörös, Péter Deák, Thomas Frauenheim, Adam Gali

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

Original languageEnglish
Title of host publicationMaterials Science Forum
Pages516-519
Number of pages4
Volume679-680
DOIs
Publication statusPublished - 2011
Event8th European Conference on Silicon Carbide and Related Materials, ECSCRM 2010 - Oslo, Norway
Duration: Aug 29 2010Sep 2 2010

Publication series

NameMaterials Science Forum
Volume679-680
ISSN (Print)02555476

Other

Other8th European Conference on Silicon Carbide and Related Materials, ECSCRM 2010
CountryNorway
CityOslo
Period8/29/109/2/10

Fingerprint

Silicon carbide
silicon carbides
Nanocrystals
Electronic structure
Density functional theory
Absorption spectra
nanocrystals
Experiments
electronic structure
absorption spectra
silicon carbide
energy

Keywords

  • Density functional theory
  • Nanocrystals
  • Optical properties
  • Silicon carbide

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering
  • Mechanics of Materials

Cite this

Vörös, M., Deák, P., Frauenheim, T., & Gali, A. (2011). Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. In Materials Science Forum (Vol. 679-680, pp. 516-519). (Materials Science Forum; Vol. 679-680). https://doi.org/10.4028/www.scientific.net/MSF.679-680.516

Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. / Vörös, Márton; Deák, Péter; Frauenheim, Thomas; Gali, Adam.

Materials Science Forum. Vol. 679-680 2011. p. 516-519 (Materials Science Forum; Vol. 679-680).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Vörös, M, Deák, P, Frauenheim, T & Gali, A 2011, Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. in Materials Science Forum. vol. 679-680, Materials Science Forum, vol. 679-680, pp. 516-519, 8th European Conference on Silicon Carbide and Related Materials, ECSCRM 2010, Oslo, Norway, 8/29/10. https://doi.org/10.4028/www.scientific.net/MSF.679-680.516
Vörös M, Deák P, Frauenheim T, Gali A. Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. In Materials Science Forum. Vol. 679-680. 2011. p. 516-519. (Materials Science Forum). https://doi.org/10.4028/www.scientific.net/MSF.679-680.516
Vörös, Márton ; Deák, Péter ; Frauenheim, Thomas ; Gali, Adam. / Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. Materials Science Forum. Vol. 679-680 2011. pp. 516-519 (Materials Science Forum).
@inproceedings{3667cdf22b3f4a3c98b7abb85e35a688,
title = "Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals",
abstract = "The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.",
keywords = "Density functional theory, Nanocrystals, Optical properties, Silicon carbide",
author = "M{\'a}rton V{\"o}r{\"o}s and P{\'e}ter De{\'a}k and Thomas Frauenheim and Adam Gali",
year = "2011",
doi = "10.4028/www.scientific.net/MSF.679-680.516",
language = "English",
isbn = "9783037850794",
volume = "679-680",
series = "Materials Science Forum",
pages = "516--519",
booktitle = "Materials Science Forum",

}

TY - GEN

T1 - Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals

AU - Vörös, Márton

AU - Deák, Péter

AU - Frauenheim, Thomas

AU - Gali, Adam

PY - 2011

Y1 - 2011

N2 - The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

AB - The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.

KW - Density functional theory

KW - Nanocrystals

KW - Optical properties

KW - Silicon carbide

UR - http://www.scopus.com/inward/record.url?scp=79955079239&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79955079239&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/MSF.679-680.516

DO - 10.4028/www.scientific.net/MSF.679-680.516

M3 - Conference contribution

SN - 9783037850794

VL - 679-680

T3 - Materials Science Forum

SP - 516

EP - 519

BT - Materials Science Forum

ER -