InP中点缺陷迁移机制的第一性原理计算

闫丽彬; 白雨蓉; 李培; 柳文波; 何欢; 贺朝会; 赵小红

doi:10.7498/aps.73.20240754

摘要

磷化铟作为重要的第二代半导体材料, 具有禁带宽度大、电子迁移率高、光电转换效率高、抗辐照性能强等优点, 是制备航天器电子器件优良材料之一. 但空间辐射粒子在磷化铟电子器件中会产生点缺陷, 导致其电学性能发生严重下降. 本文采用第一性原理方法对磷化铟中点缺陷的稳态结构进行研究, 并计算了最近邻位点的缺陷迁移能. 通过构建不同电荷态点缺陷的稳态结构, 发现了4种稳态结构的铟间隙和3种稳态结构磷间隙. 研究空位点缺陷的迁移过程, 发现磷空位比铟空位迁移能高, 同时带电空位点缺陷迁移能高于中性空位. 对于间隙点缺陷迁移过程的研究发现, 相较于空位点缺陷, 间隙点缺陷迁移能更小. 在不同电荷态的铟间隙迁移过程计算中, 发现了两种不同的迁移过程. 计算磷间隙的迁移过程, 发现了特殊的中间态结构引起多路径迁移情况. 研究结果有助于深入了解磷化铟材料中缺陷的形成机制和迁移行为, 对于设计和制造空间环境中长期稳定运行的磷化铟器件有重要意义.

关键词:

磷化铟 /
第一性原理 /
点缺陷 /
迁移

Abstract

As an important second-generation semiconductor material, indium phosphide (InP) possesses excellent advantages such as a wide bandgap, high electron mobility, high photoelectric conversion efficiency, and strong radiation resistance. It is considered an excellent material for electronic devices in aerospace applications. However, point defects generated by space radiation particles in InP electronic devices can cause their electrical performance to degrade severely. In this study, first-principles calculations are employed to investigate the stable structures of point defects in InP and calculate the migration energy values of nearest-neighbor defects. Four stable structures of In vacancies and three stable structures of P vacancies are identified by constructing the stable structures of point defects in different charge states. The migration process of vacancy defects is studied, revealing that the migration energy of P vacancies is higher than that of In vacancies. Moreover, charged vacancy defects exhibit higher migration energy values than neutral vacancies. Regarding the migration process of interstitial defects, it is found that the migration energy of interstitial defects is smaller than that of vacancy defects. In the calculation of In interstitial migration process with different charge states, two different migration processes are found. Besides, during the migration calculations of P interstitial, a special intermediate state is discovered, resulting in multiple paths migrating to the nearest-neighbor position in the migration energy barrier diagram. The research results are helpful to understand the formation mechanism and migration behavior of defects in InP materials, and are important in designing and manufacturing InP devices with long-term stable operation in space environment.

Keywords:

作者及机构信息

1.
西安交通大学核科学与技术系, 西安　710049

2.
空军工程大学航空工程学院, 西安　710038

通信作者: 柳文波, liuwenbo@xjtu.edu.cn ; 何欢, huanhe@xjtu.edu.cn ; 贺朝会, hechaohui@xjtu.edu.cn ;

基金项目: 国家自然科学基金(批准号: 62104260)资助的课题.

Authors and contacts

1.
Department of Nuclear Science and Technology, Xi’an Jiaotong University, Xi’an 710049, China

2.
College of Aeronautical Engineering, Air Force Engineering University, Xi’an 710038, China

Corresponding author: Liu Wen-Bo, liuwenbo@xjtu.edu.cn ; He Huan, huanhe@xjtu.edu.cn ; He Chao-Hui, hechaohui@xjtu.edu.cn ;

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 62104260).

文章全文 : translate this paragraph

参考文献

[1]	Mokkapati S, Jagadish C 2009 Mater. Today 12 22 Google Scholar
[2]	Beling A, Campbell J C 2009 J. Lightwave Technol. 27 343 Google Scholar
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[4]	李薇, 白雨蓉, 郭昊轩, 贺朝会, 李永宏 2022 71 082401 Google Scholar Li W, Bai Y R, Guo H X, He C H, Li Y H 2022 Acta Phys. Sin. 71 082401 Google Scholar
[5]	Rathi S, Jogi J, Gupta M, Gupta R S 2009 Microelectron. Reliab. 49 1508 Google Scholar
[6]	Bauer S, Sichkovskyi V, Schnabel F, Sengül A, Reithmaier J P 2019 J. Cryst. Growth 516 34 Google Scholar
[7]	Shamirzaev T S, Debus J, Abramkin D S, Dunker D, Yakovlev D R, Dmitriev D V, Gutakovskii A K, Braginsky L S, Zhuravlev K S, Bayer M 2011 Phys. Rev. B 84 155318 Google Scholar
[8]	Mehrer H 2007 Diffusion in Solids (Berlin, Heidelberg: Springer Verlag
[9]	Wright A F, Modine N A 2016 J. Appl. Phys. 120 215705 Google Scholar
[10]	Wampler W R, Myers S M 2015 J. Appl. Phys. 117 045707 Google Scholar
[11]	Myers S M, Cooper P J, Wampler W R 2008 J. Appl. Phys. 104 044507 Google Scholar
[12]	贺朝会, 唐杜, 李永宏, 臧航 2019 原子能科学技术 53 2106 Google Scholar He C H, Tang D, Li Y H, Zang H 2019 At. Energy Sci. Technol. 53 2106 Google Scholar
[13]	唐杜, 贺朝会, 臧航, 李永宏, 熊涔, 张晋新, 张鹏, 谭鹏康 2016 65 084209 Google Scholar Tang D, He C H, Zang H, Li Y H, Xiong C, Zhang J X, Zhang P, Tan P K 2016 Acta Phys. Sin. 65 084209 Google Scholar
[14]	Ogura M, Mizuta M, Onaka K, Kukimoto H 1983 Jpn. J. Appl. Phys. 22 1502 Google Scholar
[15]	Tapster P R 1983 J. Cryst. Growth 64 200 Google Scholar
[16]	Rybicki G C, Zorman C A 1994 J. Appl. Phys. 75 3187 Google Scholar
[17]	Walters R J, Summers G P 1991 J. Appl. Phys. 69 6488 Google Scholar
[18]	Ando K, Yamaguchi M, Uemura C 1986 Phys. Rev. B 34 3041 Google Scholar
[19]	McAfee S R, Capasso F, Lang D V, Hutchinson A, Bonner W A 1981 J. Appl. Phys. 52 6158 Google Scholar
[20]	Liu J, Song Y, Xu X, Li W, Yang J, Li X 2023 J. Appl. Phys. 134 115702 Google Scholar
[21]	Mishra R, Restrepo O D, Kumar A, Windl W 2012 J. Mater. Sci. 47 7482 Google Scholar
[22]	Zollo G, Gala F 2012 New J. Phys. 14 053036 Google Scholar
[23]	El-Mellouhi F, Mousseau N 2006 Phys. Rev. B 74 205207 Google Scholar
[24]	Levasseur-Smith K, Mousseau N 2008 J. Appl. Phys. 103 113502 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[26]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[27]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[28]	Basic Parameters of Indium Phosphide (InP) https://www.ioffe.ru/SVA/NSM/Semicond/InP/basic.html [2024-04-04]
[29]	Pluengphon P, Bovornratanaraks T, Pinsook U 2017 J. Alloys Compd. 700 98 Google Scholar
[30]	Bastos C M O, Sabino F P, Sipahi G M, Da Silva J L F 2018 J. Appl. Phys. 123 065702 Google Scholar
[31]	Martienssen W, Warlimont H 2005 Springer Handbook of Condensed Matter and Materials Data (Berlin, Heidelberg: Springer Press) p647
[32]	Malouin M A, El-Mellouhi F, Mousseau N 2007 Phys. Rev. B 76 045211 Google Scholar
[33]	Schultz P A, von Lilienfeld O A 2009 Modell. Simul. Mater. Sci. Eng. 17 0840007 Google Scholar

施引文献

图 1 InP中不同本征点缺陷稳定结构(红色为In原子, 灰色为P原子, 深蓝色为In/P间隙原子)　(a) V_In; (b) V_P; (c) In_i; (d) P_i

Fig. 1. Stable structures of different intrinsic point defects in InP (red balls denote In atoms, gray balls denote P atoms, and dark blue balls denote In/P interstitial atoms): (a) V_In; (b) V_P; (c) In_i; (d) P_i.

下载: 全尺寸图片幻灯片

图 2 InP不同带电点缺陷稳定结构(红色为In原子, 灰色为P原子, 深蓝色为In/P间隙原子)　(a) ${\text{V}}_{{\text{In}}}^{ - {3}}$; (b) ${\text{V}}_{\text{P}}^ + $; (c) $ {\text{P}}^{+}_{\text{i}} $; (d) $ {\text{In}}_{\text{i}}^{+} $; (e) $ {\text{P}}_{\text{i}}^{{\text{+3}}} $; (f) $ {\text{In}}_{\text{i}}^{{\text{+3}}} $

Fig. 2. Stable structures of different charged point defects in InP (red balls denote In atoms, gray balls denote P atoms, and dark blue balls denote In/P interstitial atoms): (a) ${\text{V}}_{{\text{In}}}^{ - {3}}$; (b) ${\text{V}}_{\text{P}}^ + $; (c) $ {\text{P}}^{+}_{\text{i}} $; (d) $ {\text{In}}_{\text{i}}^{+} $; (e) $ {\text{P}}_{\text{i}}^{{\text{+3}}} $; (f) $ {\text{In}}_{\text{i}}^{{\text{+3}}} $.

下载: 全尺寸图片幻灯片

图 3 InP中不同In空位点缺陷迁移能垒图(红色为In原子, 灰色为P原子, 黄色为迁移的In原子, 绿色为迁移的P原子)　(a) V_In; (b) ${\text{V}}_{{\text{In}}}^{ - {3}}$

Fig. 3. Migration energy barrier diagram for different In vacancy defects in InP (red balls denote In atoms, gray balls denote P atoms, the yellow ball denote the migrating In atom and the green ball is the migrating P atom): (a) V_In; (b) ${\text{V}}_{{\text{In}}}^{ - {3}}$.

下载: 全尺寸图片幻灯片

图 4 InP中不同P空位点缺陷迁移能垒图(红色为In原子, 灰色为P原子, 黄色为迁移的In原子, 绿色为迁移的P原子)　(a) V_P; (b) ${\text{V}}_{\text{P}}^ + $

Fig. 4. Migration energy barrier diagram for different P vacancy defects in InP (red balls denote In atoms, gray balls denote P atoms and the green ball is the migrating P atom): (a) V_P; (b) ${\text{V}}_{\text{P}}^ + $.

下载: 全尺寸图片幻灯片

图 5 InP中${\rm In}^{+3}_{\rm i} $迁移能垒图(红色为In原子, 灰色为P原子, 深蓝色为In间隙原子)　(a) 迁移能垒图; (b) 能垒图各结构相对位置

Fig. 5. ${\rm In}^{+3}_{\rm i} $ point defect migration energy barrier diagram in InP (red balls denote In atoms, gray balls denote P atoms, and dark blue balls denote In interstitial atoms): (a) Migration energy barrier diagram; (b) relative positions of structures in energy barrier diagram.

下载: 全尺寸图片幻灯片

图 6 InP中$ {\text{In}}_{\text{i}}^{+} $迁移能垒图(红色为In原子, 灰色为P原子, 深蓝色为In间隙原子)　(a) 迁移能垒图; (b) 能垒图各结构相对位置

Fig. 6. $ {\text{In}}_{\text{i}}^{+} $ point defect migration energy barrier diagram in InP (red balls denote In atoms, gray balls denote P atoms, and dark blue balls denote In interstitial atoms): (a) Migration energy barrier diagram; (b) relative positions of structures in energy barrier diagram.

下载: 全尺寸图片幻灯片

图 7 InP中$ {\text{P}}_{\text{i}}^{{\text{+3}}} $迁移能垒图(红色为In原子, 灰色为P原子, 深蓝色为P间隙原子)　(a) 迁移能垒图; (b) 迁移路径峰值对应结构

Fig. 7. Migration energy barrier diagram for $ {\text{P}}_{\text{i}}^{{\text{+3}}} $ point defect in InP (red balls denote In atoms, gray balls denote P atoms, and dark blue balls denote P interstitial atoms): (a) Migration energy barrier diagram; (b) peak corresponding structures.

下载: 全尺寸图片幻灯片

表 1 不同方法计算的InP弹性性质的理论与实验值对比

Table 1. Comparison of theoretical and experimental values of InP’s elastic properties calculated by different methods.

	本工作	PBE^[29]	PBE^[30]	实验
C₁₁/GPa	86.0	86.8	87.4	101^[31]
C₁₂/GPa	46.6	45.5	45.9	56^[31]
C₄₄/GPa	41.6	42.0	41.9	46^[31]
B₀/GPa	59.7	59.3	59.7	71

下载: 导出CSV

表 2 不同本征点缺陷稳定结构体系能量和缺陷形成能汇总表

Table 2. Summary table of energy and formation energy for different intrinsic point defect stable structural systems.

缺陷种类	结构	单位原子能量 /(eV·atom^–1)	缺陷形成能 /eV
V_In	—	–4.150	4.176/4.18^[21]
V_P	—	–4.158	2.412/2.33^[21]
In_i	T_d In	–4.201	3.453
	T_d P	–4.202	3.366/3.366^[21]
	100-split[In-P]	–4.196	4.249
	100-split[In-In]	–4.189	5.191
P_i	C_3v h	–4.220	3.622
	C_1hp 001In	–4.222	3.336
	D_2d 001P	–4.224	3.124/3.1^[21]

下载: 导出CSV

map

[1]	Mokkapati S, Jagadish C 2009 Mater. Today 12 22 Google Scholar
[2]	Beling A, Campbell J C 2009 J. Lightwave Technol. 27 343 Google Scholar
[3]	白雨蓉, 李永宏, 刘方, 廖文龙, 何欢, 杨卫涛, 贺朝会 2021 70 172401 Google Scholar Bai Y R, Li Y H, Liu F, Liao W L, He H, Yang W T, He C H 2021 Acta Phys. Sin. 70 172401 Google Scholar
[4]	李薇, 白雨蓉, 郭昊轩, 贺朝会, 李永宏 2022 71 082401 Google Scholar Li W, Bai Y R, Guo H X, He C H, Li Y H 2022 Acta Phys. Sin. 71 082401 Google Scholar
[5]	Rathi S, Jogi J, Gupta M, Gupta R S 2009 Microelectron. Reliab. 49 1508 Google Scholar
[6]	Bauer S, Sichkovskyi V, Schnabel F, Sengül A, Reithmaier J P 2019 J. Cryst. Growth 516 34 Google Scholar
[7]	Shamirzaev T S, Debus J, Abramkin D S, Dunker D, Yakovlev D R, Dmitriev D V, Gutakovskii A K, Braginsky L S, Zhuravlev K S, Bayer M 2011 Phys. Rev. B 84 155318 Google Scholar
[8]	Mehrer H 2007 Diffusion in Solids (Berlin, Heidelberg: Springer Verlag
[9]	Wright A F, Modine N A 2016 J. Appl. Phys. 120 215705 Google Scholar
[10]	Wampler W R, Myers S M 2015 J. Appl. Phys. 117 045707 Google Scholar
[11]	Myers S M, Cooper P J, Wampler W R 2008 J. Appl. Phys. 104 044507 Google Scholar
[12]	贺朝会, 唐杜, 李永宏, 臧航 2019 原子能科学技术 53 2106 Google Scholar He C H, Tang D, Li Y H, Zang H 2019 At. Energy Sci. Technol. 53 2106 Google Scholar
[13]	唐杜, 贺朝会, 臧航, 李永宏, 熊涔, 张晋新, 张鹏, 谭鹏康 2016 65 084209 Google Scholar Tang D, He C H, Zang H, Li Y H, Xiong C, Zhang J X, Zhang P, Tan P K 2016 Acta Phys. Sin. 65 084209 Google Scholar
[14]	Ogura M, Mizuta M, Onaka K, Kukimoto H 1983 Jpn. J. Appl. Phys. 22 1502 Google Scholar
[15]	Tapster P R 1983 J. Cryst. Growth 64 200 Google Scholar
[16]	Rybicki G C, Zorman C A 1994 J. Appl. Phys. 75 3187 Google Scholar
[17]	Walters R J, Summers G P 1991 J. Appl. Phys. 69 6488 Google Scholar
[18]	Ando K, Yamaguchi M, Uemura C 1986 Phys. Rev. B 34 3041 Google Scholar
[19]	McAfee S R, Capasso F, Lang D V, Hutchinson A, Bonner W A 1981 J. Appl. Phys. 52 6158 Google Scholar
[20]	Liu J, Song Y, Xu X, Li W, Yang J, Li X 2023 J. Appl. Phys. 134 115702 Google Scholar
[21]	Mishra R, Restrepo O D, Kumar A, Windl W 2012 J. Mater. Sci. 47 7482 Google Scholar
[22]	Zollo G, Gala F 2012 New J. Phys. 14 053036 Google Scholar
[23]	El-Mellouhi F, Mousseau N 2006 Phys. Rev. B 74 205207 Google Scholar
[24]	Levasseur-Smith K, Mousseau N 2008 J. Appl. Phys. 103 113502 Google Scholar
[25]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[26]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[27]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[28]	Basic Parameters of Indium Phosphide (InP) https://www.ioffe.ru/SVA/NSM/Semicond/InP/basic.html [2024-04-04]
[29]	Pluengphon P, Bovornratanaraks T, Pinsook U 2017 J. Alloys Compd. 700 98 Google Scholar
[30]	Bastos C M O, Sabino F P, Sipahi G M, Da Silva J L F 2018 J. Appl. Phys. 123 065702 Google Scholar
[31]	Martienssen W, Warlimont H 2005 Springer Handbook of Condensed Matter and Materials Data (Berlin, Heidelberg: Springer Press) p647
[32]	Malouin M A, El-Mellouhi F, Mousseau N 2007 Phys. Rev. B 76 045211 Google Scholar
[33]	Schultz P A, von Lilienfeld O A 2009 Modell. Simul. Mater. Sci. Eng. 17 0840007 Google Scholar

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InP中点缺陷迁移机制的第一性原理计算