Facet stability of GaN during tri-halide vapor phase epitaxy: anab initio-based approach

Daichi Yosho; Yuriko Matsuo; Akira Kusaba; Pawel Kempisty; Yoshihiro Kangawa; Hisashi Murakami; Akinori Koukitu

doi:10.1039/d0ce01683g

Facet stability of GaN during tri-halide vapor phase epitaxy: anab initio-based approach

Daichi Yosho, Yuriko Matsuo, Akira Kusaba, Pawel Kempisty, Yoshihiro Kangawa, Hisashi Murakami, Akinori Koukitu

Division of Renewable Energy Dynamics

Research output: Contribution to journal › Article › peer-review

Abstract

Anab initio-based approach is used to investigate the facet stability of GaN during tri-halide vapor phase epitaxy (THVPE). First, surface reconstructions are analyzed to create surface phase diagrams as a function of the gaseous pressure and temperature. Next, a triangular wedge model is used to compute absolute surface formation energies with the bulk state as a reference. A Wulff construction is used to predict the crystal growth form composed of energetically preferred facets. The calculated results can be used to control the shape of GaN grown by THVPE.

Original language	English
Pages (from-to)	1423-1428
Number of pages	6
Journal	CrystEngComm
Volume	23
Issue number	6
DOIs	https://doi.org/10.1039/d0ce01683g
Publication status	Published - Feb 14 2021

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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10.1039/d0ce01683g

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title = "Facet stability of GaN during tri-halide vapor phase epitaxy: anab initio-based approach",

abstract = "Anab initio-based approach is used to investigate the facet stability of GaN during tri-halide vapor phase epitaxy (THVPE). First, surface reconstructions are analyzed to create surface phase diagrams as a function of the gaseous pressure and temperature. Next, a triangular wedge model is used to compute absolute surface formation energies with the bulk state as a reference. A Wulff construction is used to predict the crystal growth form composed of energetically preferred facets. The calculated results can be used to control the shape of GaN grown by THVPE.",

author = "Daichi Yosho and Yuriko Matsuo and Akira Kusaba and Pawel Kempisty and Yoshihiro Kangawa and Hisashi Murakami and Akinori Koukitu",

note = "Funding Information: This study was partially supported by JST A-STEP (AS2915123T), JSPS KAKENHI (Grant Number JP16H06418 and JP20K15181), the National Science Centre of Poland (Grant Number 2017/27/B/ST3/01899) and the MEXT “Program for Research and Development of Next-Generation Semiconductors to Realize an Energy-Saving Society (Grant Number JPJ005357)”. Publisher Copyright: {\textcopyright} The Royal Society of Chemistry 2021.",

year = "2021",

month = feb,

day = "14",

doi = "10.1039/d0ce01683g",

language = "English",

volume = "23",

pages = "1423--1428",

journal = "CrystEngComm",

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publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Facet stability of GaN during tri-halide vapor phase epitaxy

T2 - anab initio-based approach

AU - Yosho, Daichi

AU - Matsuo, Yuriko

AU - Kusaba, Akira

AU - Kempisty, Pawel

AU - Kangawa, Yoshihiro

AU - Murakami, Hisashi

AU - Koukitu, Akinori

N1 - Funding Information: This study was partially supported by JST A-STEP (AS2915123T), JSPS KAKENHI (Grant Number JP16H06418 and JP20K15181), the National Science Centre of Poland (Grant Number 2017/27/B/ST3/01899) and the MEXT “Program for Research and Development of Next-Generation Semiconductors to Realize an Energy-Saving Society (Grant Number JPJ005357)”. Publisher Copyright: © The Royal Society of Chemistry 2021.

PY - 2021/2/14

Y1 - 2021/2/14

N2 - Anab initio-based approach is used to investigate the facet stability of GaN during tri-halide vapor phase epitaxy (THVPE). First, surface reconstructions are analyzed to create surface phase diagrams as a function of the gaseous pressure and temperature. Next, a triangular wedge model is used to compute absolute surface formation energies with the bulk state as a reference. A Wulff construction is used to predict the crystal growth form composed of energetically preferred facets. The calculated results can be used to control the shape of GaN grown by THVPE.

AB - Anab initio-based approach is used to investigate the facet stability of GaN during tri-halide vapor phase epitaxy (THVPE). First, surface reconstructions are analyzed to create surface phase diagrams as a function of the gaseous pressure and temperature. Next, a triangular wedge model is used to compute absolute surface formation energies with the bulk state as a reference. A Wulff construction is used to predict the crystal growth form composed of energetically preferred facets. The calculated results can be used to control the shape of GaN grown by THVPE.

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ER -

Facet stability of GaN during tri-halide vapor phase epitaxy: anab initio-based approach

Abstract

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