First-principles study of the bandgap renormalization and optical property of β-LiGaO2

doi:10.1088/1674-1056/acb9ef

中国物理B ›› 2023, Vol. 32 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/acb9ef

First-principles study of the bandgap renormalization and optical property of β-LiGaO₂

Dangqi Fang(方党旗)^†

MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China

收稿日期:2022-11-01 修回日期:2022-12-18 接受日期:2022-12-27 出版日期:2023-03-10 发布日期:2023-03-14
通讯作者: Dangqi Fang E-mail:fangdqphy@xjtu.edu.cn
基金资助:
Project support from the National Natural Science Foundation of China (Grant No. 11604254) and the Natural Science Foundation of Shaanxi Province, China (Grant No. 2019JQ-240). We also acknowledge the HPCC Platform of Xi'an Jiaotong University for providing the computing facilities.

First-principles study of the bandgap renormalization and optical property of β-LiGaO₂

Dangqi Fang(方党旗)^†

MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, China

Received:2022-11-01 Revised:2022-12-18 Accepted:2022-12-27 Online:2023-03-10 Published:2023-03-14
Contact: Dangqi Fang E-mail:fangdqphy@xjtu.edu.cn
Supported by:
Project support from the National Natural Science Foundation of China (Grant No. 11604254) and the Natural Science Foundation of Shaanxi Province, China (Grant No. 2019JQ-240). We also acknowledge the HPCC Platform of Xi'an Jiaotong University for providing the computing facilities.

1. 2023-047101-SI.pdf(800KB)

摘要/Abstract

摘要： The $\beta$-LiGaO$_{2}$ with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization arising from electron-phonon coupling. We find a sizable zero-point motion correction of $-0.362 $ eV to the gap at $\varGamma $, which is dominated by the contributions of long-wavelength longitudinal optical phonons. The bandgap of $\beta $-LiGaO$_{2}$ decreases monotonically with increasing temperature. We investigate the optical spectra by comparing the model Bethe-Salpether equation method with the independent-particle approximation. The calculated optical spectra including electron-hole interactions exhibit strong excitonic effects, in qualitative agreement with the experiment. The contributing interband transitions and the binding energy for the excitonic states are analyzed.

关键词: wide-bandgap semiconductor, electron-phonon coupling, bandgap renormalization, optical spectrum, first-principles calculation

Abstract: The $\beta$-LiGaO$_{2}$ with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization arising from electron-phonon coupling. We find a sizable zero-point motion correction of $-0.362 $ eV to the gap at $\varGamma $, which is dominated by the contributions of long-wavelength longitudinal optical phonons. The bandgap of $\beta $-LiGaO$_{2}$ decreases monotonically with increasing temperature. We investigate the optical spectra by comparing the model Bethe-Salpether equation method with the independent-particle approximation. The calculated optical spectra including electron-hole interactions exhibit strong excitonic effects, in qualitative agreement with the experiment. The contributing interband transitions and the binding energy for the excitonic states are analyzed.

Key words: wide-bandgap semiconductor, electron-phonon coupling, bandgap renormalization, optical spectrum, first-principles calculation

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 72.80.Jc (Other crystalline inorganic semiconductors)

Dangqi Fang(方党旗). First-principles study of the bandgap renormalization and optical property of β-LiGaO₂[J]. 中国物理B, 2023, 32(4): 47101-047101.

Dangqi Fang(方党旗). First-principles study of the bandgap renormalization and optical property of β-LiGaO₂[J]. Chin. Phys. B, 2023, 32(4): 47101-047101.

参考文献

[1] Chou M M C, Chen C, Hang D R and Yang W T 2011 Thin Solid Films 519 5066
[2] Chou M M C, Hang D R, Chen C and Liao Y H 2011 Thin Solid Films 519 3627
[3] Xu K, Deng P, Xu J, Zhou G, Liu W and Tian Y 2000 J. Cryst. Growth 216 343
[4] Li G, Mu S and Shih S J 2010 Materials Science and Engineering: B 170 9
[5] Omata T, Tanaka K, Tazuke A, Nose K and Otsuka-Yao-Matsuo S 2008 J. Appl. Phys. 103 083706
[6] Suzuki I, Mizuno Y and Omata T 2019 Inorg. Chem. 58 4262
[7] Boonchun A, Dabsamut K and Lambrecht W R L 2019 J. Appl. Phys. 126 155703
[8] Dabsamut K, Boonchun A and Lambrecht W R L 2020 J. Phys. D: Appl. Phys. 53 274002
[9] Johnson N W, McLeod J A and Moewes A 2011 J. Phys.: Condens. Matter 23 445501
[10] Chen C, Li C A, Yu S H and Chou M M C 2014 J. Cryst. Growth 402 325
[11] Tumėnas S, Mackonis P, Nedzinskas R, Trinkler L, Berzina B, Korsaks V, Chang L and Chou M M C 2017 Appl. Surf. Sci. 421 837
[12] Trinkler L, Trukhin A, Berzina B, Korsaks V, Ščajev P, Nedzinskas R, Tumėnas S, Chou M M C, Chang L and Li C A 2017 Opt. Mater. 69 449
[13] Boonchun A and Lambrecht W R L 2010 Phys. Rev. B 81 235214
[14] Radha S K, Ratnaparkhe A and Lambrecht W R L 2021 Phys. Rev. B 103 045201
[15] Karsai F, Engel M, Flage-Larsen E and Kresse G 2018 New J. Phys. 20 123008
[16] Monserrat B, Dreyer C E and Rabe K M 2018 Phys. Rev. B 97 104310
[17] Nery J P, Allen P B, Antonius G, Reining L, Miglio A and Gonze X 2018 Phys. Rev. B 97 115145
[18] Miglio A, Brousseau-Couture V, Godbout E, Antonius G, Chan Y H, Louie S G, Côté M, Giantomassi M and Gonze X 2020 npj Comput. Mater. 6 167
[19] Zacharias M and Giustino F 2020 Phys. Rev. Research 2 013357
[20] Shang H, Zhao J and Yang J 2021 J. Phys. Chem. C 125 6479
[21] Verdi C and Giustino F 2015 Phys. Rev. Lett. 115 176401
[22] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[23] Blöchl P E 1994 Phys. Rev. B 50 17953
[24] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[25] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[26] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27] Shishkin M and Kresse G 2007 Phys. Rev. B 75 235102
[28] Gonze X, Amadon B, Antonius G, et al. 2020 Comput. Phys. Commun. 248 107042
[29] Gonze X, Amadon B, Anglade P M, et al. 2009 Comput. Phys. Commun. 180 2582
[30] van Setten M J, Giantomassi M, Bousquet E, Verstraete M J, Hamann D R, Gonze X and Rignanese G M 2018 Comput. Phys. Commun. 226 39
[31] Giustino F 2017 Rev. Mod. Phys. 89 015003
[32] Romero A H, Allan D C, Amadon B, et al. 2020 J. Chem. Phys. 152 124102
[33] Eiguren A and Ambrosch-Draxl C 2008 Phys. Rev. B 78 045124
[34] Brown-Altvater F, Antonius G, Rangel T, Giantomassi M, Draxl C, Gonze X, Louie S G and Neaton J B 2020 Phys. Rev. B 101 165102
[35] Gajdoš M, Hummer K, Kresse G, Furthmüller J and Bechstedt F 2006 Phys. Rev. B 73 045112
[36] Nishiwaki M and Fujiwara H 2020 Comput. Mater. Sci. 172 109315
[37] Fang D 2021 J. Appl. Phys. 130 225703
[38] Albrecht S, Reining L, Del Sole R and Onida G 1998 Phys. Rev. Lett. 80 4510
[39] Rohlfing M and Louie S G 1998 Phys. Rev. Lett. 81 2312
[40] Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma D D, Franchini C and Kresse G 2016 Sci. Rep. 6 28618
[41] Wang V, Xu N, Liu J C, Tang G and Geng W T 2021 Comput. Phys. Commun. 267 108033
[42] Cardona M and Thewalt M L W 2005 Rev. Mod. Phys. 77 1173
[43] Fröhlich H 1954 Advances in Physics 3 325
[44] Bhosale J, Ramdas A K, Burger A, Muñoz A, Romero A H, Cardona M, Lauck R and Kremer R K 2012 Phys. Rev. B 86 195208
[45] Roessler D M and Walker W C 1967 Phys. Rev. 159 733
[46] Fuchs F, Rödl C, Schleife A and Bechstedt F 2008 Phys. Rev. B 78 085103
[47] Filip M R, Haber J B and Neaton J B 2021 Phys. Rev. Lett. 127 067401
[48] Whited R C, Flaten C J and Walker W C 1973 Solid State Commun. 13 1903
[49] Grosso G and Pastori Parravicini G 2014 Solid State Physics, 2nd edn. (Amsterdam: Academic Press) p. 295
[50] Sio W H, Verdi C, Poncé S and Giustino F 2019 Phys. Rev. B 99 235139
[51] Sio W H, Verdi C, Poncé S and Giustino F 2019 Phys. Rev. Lett. 122 246403
[52] Lafuente-Bartolome J, Lian C, Sio W H, Gurtubay I G, Eiguren A and Giustino F 2022 Phys. Rev. Lett. 129 076402
[53] Lafuente-Bartolome J, Lian C, Sio W H, Gurtubay I G, Eiguren A and Giustino F 2022 Phys. Rev. B 106 075119
[54] Marezio M 1965 Acta Crystallogr. 18 481

First-principles study of the bandgap renormalization and optical property of β-LiGaO₂

First-principles study of the bandgap renormalization and optical property of β-LiGaO₂

RichHTML

PDF (PC)

赞

补充材料

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Zhanjun Qiu(邱占均), Yanxiao Hu(胡晏箫), Ding Li(李顶), Tao Hu(胡涛), Hong Xiao(肖红), Chunbao Feng(冯春宝), and Dengfeng Li(李登峰). Thermal transport properties of two-dimensional boron dichalcogenides from a first-principlesand machine learning approach[J]. 中国物理B, 2023, 32(5): 54402-054402.
[2]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成)^†, and Zhong-Yi Lu(卢仲毅)^‡. Prediction of LiCrTe₂ monolayer as a half-metallic ferromagnet with a high Curie temperature[J]. 中国物理B, 2023, 32(5): 57505-057505.
[3]	Chao Wu(吴超) and Chenhan Liu(刘晨晗). Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN[J]. 中国物理B, 2023, 32(4): 46502-046502.
[4]	Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal[J]. 中国物理B, 2023, 32(3): 37103-037103.
[5]	Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations[J]. 中国物理B, 2023, 32(3): 36803-036803.
[6]	Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect[J]. 中国物理B, 2023, 32(3): 37306-037306.
[7]	Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K[J]. 中国物理B, 2023, 32(3): 37501-037501.
[8]	Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice[J]. 中国物理B, 2023, 32(2): 27101-027101.
[9]	Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光). Machine learning potential aided structure search for low-lying candidates of Au clusters[J]. 中国物理B, 2022, 31(7): 78402-078402.
[10]	Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies[J]. 中国物理B, 2022, 31(6): 66205-066205.
[11]	Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军). Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials[J]. 中国物理B, 2022, 31(5): 56302-056302.
[12]	Zhuo-Cheng Hong(洪卓呈), Pei Yao(姚佩), Yang Liu(刘杨), and Xu Zuo(左旭). First-principles calculations of the hole-induced depassivation of SiO₂/Si interface defects[J]. 中国物理B, 2022, 31(5): 57101-057101.
[13]	Xiuya Su(苏秀崖), Helin Qin(秦河林), Zhongbo Yan(严忠波), Dingyong Zhong(钟定永), and Donghui Guo(郭东辉). Magnetic proximity effect induced spin splitting in two-dimensional antimonene/Fe₃GeTe₂ van der Waals heterostructures[J]. 中国物理B, 2022, 31(3): 37301-037301.
[14]	Shan Feng(冯山), Ming Jiang(姜明), Qi-Hang Qiu(邱启航), Xiang-Hua Peng(彭祥花), Hai-Yan Xiao(肖海燕), Zi-Jiang Liu(刘子江), Xiao-Tao Zu(祖小涛), and Liang Qiao(乔梁). First-principles study of stability of point defects and their effects on electronic properties of GaAs/AlGaAs superlattice[J]. 中国物理B, 2022, 31(3): 36104-036104.
[15]	Xin-Chao Yang(杨鑫超), Qun Wei(魏群), Mei-Guang Zhang(张美光), Ming-Wei Hu(胡明玮), Lin-Qian Li(李林茜), and Xuan-Min Zhu(朱轩民). A new direct band gap silicon allotrope o-Si32[J]. 中国物理B, 2022, 31(2): 26104-026104.