Metastable atomic-ordered configurations for Al1/2Ga1/2N predicted by Monte-Carlo method based on first-principles calculations

Jessiel Siaron Gueriba; Hiroshi Mizuseki; Marilou Cadatal-Raduban; Nobuhiko Sarukura; Yoshiyuki Kawazoe; Yosuke Nagasawa; Akira Hirano; Hiroshi Amano

doi:10.1088/1361-648X/ad1137

Metastable atomic-ordered configurations for Al_1/2Ga_1/2N predicted by Monte-Carlo method based on first-principles calculations

J Phys Condens Matter. 2023 Dec 20;36(13). doi: 10.1088/1361-648X/ad1137.

Authors

Jessiel Siaron Gueriba¹, Hiroshi Mizuseki², Marilou Cadatal-Raduban^{1

3}, Nobuhiko Sarukura^{1

4}, Yoshiyuki Kawazoe^{4

5

6}, Yosuke Nagasawa⁷, Akira Hirano⁷, Hiroshi Amano^{8

9

10}

Affiliations

¹ Institute of Laser Engineering, Osaka University, 2-6 Yamadaoka, Suita, Osaka 565-0871, Japan.
² Korea Institute of Science and Technology, Seoul 02792, Republic of Korea.
³ Centre for Theoretical Chemistry and Physics, School of Natural Sciences, Massey University, Auckland 0632, New Zealand.
⁴ New Industry Creation Hatchery Center, Tohoku University, Sendai 980-8579, Japan.
⁵ SRM Institute of Science and Technology, SRM Nagar, Kattankulathur, Kancheepuram District, Chennai, Tamil Nadu 603 203, India.
⁶ School of Physics, Institute of Science and Center of Excellence in Advanced Functional Materials, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand.
⁷ UV Craftory Co., Ltd, Bldg. D, 2-98, Yashirodai, Meito, Nagoya 465-0092, Japan.
⁸ Institute of Materials and Systems for Sustainability, Nagoya University, Nagoya 464-8601, Japan.
⁹ Venture Business Laboratory, Nagoya University, Nagoya 464-8601, Japan.
¹⁰ Akasaki Research Center, Nagoya University, Nagoya 464-8603, Japan.

PMID: 38035386
DOI: 10.1088/1361-648X/ad1137

Abstract

Metastability of Al_n_/12Ga_1-n/12N (n= 2-10: integer) with the 1-2 monolayer (ML) in-plane configuration towards thec[0001] direction has been demonstrated recently. To theoretically explain the existence of these metastable structures, relatively large calculation cells are needed. However, previous calculations were limited to the use of small calculation cell sizes to estimate the local potential depth (Δσ) of ordered Al_1/2Ga_1/2N models. In this work, we were able to evaluate large calculation cells based on the interaction energies between proximate Al atoms (δE_Al-Al) in AlGaN alloys. To do this,δE_Al-Alvalues were estimated by first-principles calculations (FPCs) using a (5a₁× 5a₂× 5c) cell. Next, a survey of the possible ordered configurations using various large calculation cell models was performed using the estimatedδE_Al-Alvalues and the Monte-Carlo method. Then, various Δσvalues were estimated by FPCs and compared with the configurations previously reported by other research groups. We found that the ordered configuration obtained from the (4a₁× 2a₂× 1c) calculation cell (C₄₂) has the lowest Δσof -9.3 meV/cation and exhibited an in-plane configuration at thec(0001) plane having (-Al-Al-Ga-Ga-) and (-Al-Ga-) sequence arrangements observed along them11-00planes. Hence, we found consistencies between the morphology obtained from experiment and the shape of the primitive cell based on our numerical calculations.

Keywords: AlGaN; Monte-Carlo method; first-principles calculations; metastability; ordering.