An empirical potential approach to wurtzite-zinc blende structural stability of semiconductors

Tomonori Ito, Yoshihiro Kangawa

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Wurtzite (W)-zinc blende (ZB) structural stability of semiconductors is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies are calculated for bulk and various heterostructures such as GaN(0 0 0 1)/GaAs(1 1 1) and GaN(0 0 0 1)/AlAs(1 1 1). The calculated results predict that W-structured GaN is more stable on AlAs(1 1 1) compared to that on GaAs(1 1 1). The W-ZB structural stability is discussed in terms of strain energy and electrostatic energy contributions. The calculated results imply that ionicity difference between thin film and substrate materials is crucial for understanding the W-ZB structural stability in heterostructures consisting of (0 0 0 1)-oriented W-structured and (1 1 1)-oriented ZB-structured semiconductors.

Original languageEnglish
Pages (from-to)149-153
Number of pages5
JournalJournal of Crystal Growth
Volume235
Issue number1-4
DOIs
Publication statusPublished - Feb 1 2002
Externally publishedYes

Fingerprint

structural stability
wurtzite
Zinc
zinc
Semiconductor materials
Heterojunctions
Electrostatics
electrostatics
energy
Strain energy
Thin films
Substrates
thin films
gallium arsenide

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

An empirical potential approach to wurtzite-zinc blende structural stability of semiconductors. / Ito, Tomonori; Kangawa, Yoshihiro.

In: Journal of Crystal Growth, Vol. 235, No. 1-4, 01.02.2002, p. 149-153.

Research output: Contribution to journalArticle

@article{3921d75e919c47b38a4f5012c5c3094a,
title = "An empirical potential approach to wurtzite-zinc blende structural stability of semiconductors",
abstract = "Wurtzite (W)-zinc blende (ZB) structural stability of semiconductors is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies are calculated for bulk and various heterostructures such as GaN(0 0 0 1)/GaAs(1 1 1) and GaN(0 0 0 1)/AlAs(1 1 1). The calculated results predict that W-structured GaN is more stable on AlAs(1 1 1) compared to that on GaAs(1 1 1). The W-ZB structural stability is discussed in terms of strain energy and electrostatic energy contributions. The calculated results imply that ionicity difference between thin film and substrate materials is crucial for understanding the W-ZB structural stability in heterostructures consisting of (0 0 0 1)-oriented W-structured and (1 1 1)-oriented ZB-structured semiconductors.",
author = "Tomonori Ito and Yoshihiro Kangawa",
year = "2002",
month = "2",
day = "1",
doi = "10.1016/S0022-0248(01)01902-9",
language = "English",
volume = "235",
pages = "149--153",
journal = "Journal of Crystal Growth",
issn = "0022-0248",
publisher = "Elsevier",
number = "1-4",

}

TY - JOUR

T1 - An empirical potential approach to wurtzite-zinc blende structural stability of semiconductors

AU - Ito, Tomonori

AU - Kangawa, Yoshihiro

PY - 2002/2/1

Y1 - 2002/2/1

N2 - Wurtzite (W)-zinc blende (ZB) structural stability of semiconductors is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies are calculated for bulk and various heterostructures such as GaN(0 0 0 1)/GaAs(1 1 1) and GaN(0 0 0 1)/AlAs(1 1 1). The calculated results predict that W-structured GaN is more stable on AlAs(1 1 1) compared to that on GaAs(1 1 1). The W-ZB structural stability is discussed in terms of strain energy and electrostatic energy contributions. The calculated results imply that ionicity difference between thin film and substrate materials is crucial for understanding the W-ZB structural stability in heterostructures consisting of (0 0 0 1)-oriented W-structured and (1 1 1)-oriented ZB-structured semiconductors.

AB - Wurtzite (W)-zinc blende (ZB) structural stability of semiconductors is systematically investigated based on a newly developed empirical potential, which incorporates electrostatic energies due to bond charges and ionic charges. Using the empirical potential, the system energies are calculated for bulk and various heterostructures such as GaN(0 0 0 1)/GaAs(1 1 1) and GaN(0 0 0 1)/AlAs(1 1 1). The calculated results predict that W-structured GaN is more stable on AlAs(1 1 1) compared to that on GaAs(1 1 1). The W-ZB structural stability is discussed in terms of strain energy and electrostatic energy contributions. The calculated results imply that ionicity difference between thin film and substrate materials is crucial for understanding the W-ZB structural stability in heterostructures consisting of (0 0 0 1)-oriented W-structured and (1 1 1)-oriented ZB-structured semiconductors.

UR - http://www.scopus.com/inward/record.url?scp=0036467297&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036467297&partnerID=8YFLogxK

U2 - 10.1016/S0022-0248(01)01902-9

DO - 10.1016/S0022-0248(01)01902-9

M3 - Article

AN - SCOPUS:0036467297

VL - 235

SP - 149

EP - 153

JO - Journal of Crystal Growth

JF - Journal of Crystal Growth

SN - 0022-0248

IS - 1-4

ER -