Some fluctuations in composition are commonly observed in epitaxial-grown III-V multinary alloys. These fluctuations are attributed to compositional pulling effects, and an insight into their atomistic origin is necessary to improve current epitaxial growth techniques. In addition, the crystallinity of III-V multinary alloys varies widely depending on the constituent atoms. Using first-principles calculations, we then investigated different geometric configurations of gallium nitride (GaN)-based ternary alloy, X0.125Ga0.875N where X is the minority atom which is boron (B), aluminum (Al), or indium (In). The minority atoms are presented as two atoms in the simulation cell, and the energetics of five geometric configurations are analyzed to estimate the most stable configuration. For the B0.125Ga0.875N alloy, the most stable configuration is the one where the minority atoms occupy gallium (Ga) sites in a collinear orientation along the c-axis. On the contrary, the configurations along the in-plane direction result in a higher energy state. In0.125Ga0.875N and Al0.125Ga0.875N also show the same trend with a small relative energy difference. These preferential sites of minority atoms are consistent with composition pulling effects in wurtzite nitride phases. Moreover, the degree of crystallinity for wurtzite nitride alloys can be well described by the order of calculated relative energy.
Skip Nav Destination
Article navigation
21 July 2021
Research Article|
July 16 2021
Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)xGa1−xN: A first-principles study
Hiroshi Mizuseki
;
Hiroshi Mizuseki
a)
1
Korea Institute of Science and Technology (KIST)
, Seoul 02792, Republic of Korea
a)Author to whom correspondence should be addressed: mizuseki@kist.re.kr
Search for other works by this author on:
Jessiel Siaron Gueriba;
Jessiel Siaron Gueriba
2
Institute of Laser Engineering, Osaka University
, 2-6 Yamadaoka, Suita, Osaka 565-0871, Japan
Search for other works by this author on:
Melvin John F. Empizo
;
Melvin John F. Empizo
2
Institute of Laser Engineering, Osaka University
, 2-6 Yamadaoka, Suita, Osaka 565-0871, Japan
Search for other works by this author on:
Nobuhiko Sarukura
;
Nobuhiko Sarukura
2
Institute of Laser Engineering, Osaka University
, 2-6 Yamadaoka, Suita, Osaka 565-0871, Japan
Search for other works by this author on:
Yoshiyuki Kawazoe;
Yoshiyuki Kawazoe
3
New Industry Creation Hatchery Center, Tohoku University
, Sendai, 980-8579, Japan
4
SRM Institute of Science and Technology
, SRM Nagar, Kattankulathur, Kancheepuram District, Tamil Nadu 603 203, India
5
School of Physics, Institute of Science and Center of Excellence in Advanced Functional Materials, Suranaree University of Technology
, Nakhon Ratchasima 30000, Thailand
Search for other works by this author on:
Kazuhiro Ohkawa
Kazuhiro Ohkawa
6
Computer, Electrical and Mathematical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST)
, Thuwal 23955-6900, Saudi Arabia
Search for other works by this author on:
a)Author to whom correspondence should be addressed: mizuseki@kist.re.kr
J. Appl. Phys. 130, 035704 (2021)
Article history
Received:
March 12 2021
Accepted:
June 28 2021
Citation
Hiroshi Mizuseki, Jessiel Siaron Gueriba, Melvin John F. Empizo, Nobuhiko Sarukura, Yoshiyuki Kawazoe, Kazuhiro Ohkawa; Atomistic origin of compositional pulling effect in wurtzite (B, Al, In)xGa1−xN: A first-principles study. J. Appl. Phys. 21 July 2021; 130 (3): 035704. https://doi.org/10.1063/5.0050102
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00