硅中硼离子注入的带电缺陷动力学模拟

doi:10.19596/j.cnki.1001-246x.8245

计算物理 ›› 2021, Vol. 38 ›› Issue (3): 361-370.DOI: 10.19596/j.cnki.1001-246x.8245

硅中硼离子注入的带电缺陷动力学模拟

李鹏迪¹^,²(), 刘俊²^,³, 郑淇蓉²^,³, 张传国²^,³, 李永钢²^,³^,*(), 张永胜²^,³, 赵高峰¹^,*(), 曾雉²^,³

1. 河南大学物理与电子学院计算材料研究所, 河南开封 475004
2. 中国科学院固体物理研究所材料物理重点实验室, 安徽合肥 230031
3. 中国科学技术大学科学岛分院, 安徽合肥 230031

收稿日期:2020-06-22 出版日期:2021-05-25 发布日期:2021-09-30
通讯作者: 李永钢,赵高峰
作者简介:李鹏迪(1995-), 女, 硕士研究生, 研究方向为半导体辐照的理论模拟, E-mail: pdli@theory.issp.ac.cn
基金资助:
科学挑战项目(TZ2018004);国家自然科学基金(11975018);国家自然科学基金(11775254);国家自然科学基金(11534012);国家磁约束核聚变能发展研究专项课题(2018YEF0308100);中国科学院青年创新促进会会员项目(2016386);河南省高校科技创新人才支持计划(15HASTIT015)

Dynamics Modeling of Charged Defects in Si under B Ion Implantation

Pengdi LI¹^,²(), Jun LIU²^,³, Qirong ZHENG²^,³, Chuanguo ZHANG²^,³, Yonggang LI²^,³^,*(), Yongsheng ZHANG²^,³, Gaofeng ZHAO¹^,*(), Zhi ZENG²^,³

1. Institute for Computational Materials Science, Department of Physics, Henan University, Kaifeng, Henan 475004, China
2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, Anhui 230031, China
3. Science Island Branch of Graduate School, University of Science and Technology of China, Hefei, Anhui 230031, China

Received:2020-06-22 Online:2021-05-25 Published:2021-09-30
Contact: Yonggang LI, Gaofeng ZHAO

摘要/Abstract

摘要：

为准确描述硼离子注入硅后缺陷/杂质的动力学物理过程，获得硼浓度空间分布及其演化行为，构建一个跨尺度带电缺陷动力学模型，考虑离子注入缺陷的产生及其演化的多种微观过程，包括缺陷电荷态和带电缺陷间的反应、硼-自间隙团簇（BICs）演化以及缺陷与载流子相互作用等物理过程。模拟得到与实验一致的硼浓度深度分布。结果表明：BICs对硼浓度的深度分布起主要作用，而间隙硼（B_I）导致硼浓度分布向深处扩展；计及缺陷的不同电荷态修正自间隙（I）和硼间隙（B_I）的扩散系数，从而更准确地描述硼浓度分布。模型揭示了硼离子注入硅发生的物理过程和微观机理，证明BICs和缺陷真实的电荷态是描述硼浓度分布的重要因素，为半导体器件制造与研发提供理论指导。

关键词: 硅, 硼离子注入, 带电缺陷, 动力学模型

Abstract:

To describe accurately the dynamic physical process and obtain quantitatively boron (B) spatial distribution as well as it's evolution behaviors in silicon (Si) under boron implantation, we built a multiscale dynamic model of charged defects. In the model, multiple microscopic processes of defects generation and evolution are comprehensively considered under B ion implantation, including charge states of defects and reactions among charged defects, evolution of B-interstitial clusters (BICs) and interactions between charged defects and carriers. The simulated B distribution is consistent with experiments. It shows that BICs dominate the depth distribution of B concentration and interstitial B (B_I) makes B distribution extend into depth. Besides, considering charge states of defects, we correct diffusion coefficients of Si interstitials (I) and B_I so that the behavior of B distribution can be described accurately. The model reveals real physical processes and micro-mechanisms in Si under B implantation, which demonstrates that BICs and real charge states of defects are the key in describing B distribution. It provides theoretical guidance for semiconductor device fabrication.

Key words: silicon, boron implantation, charged defects, dynamics modeling

中图分类号:

O469

李鹏迪, 刘俊, 郑淇蓉, 张传国, 李永钢, 张永胜, 赵高峰, 曾雉. 硅中硼离子注入的带电缺陷动力学模拟[J]. 计算物理, 2021, 38(3): 361-370.

Pengdi LI, Jun LIU, Qirong ZHENG, Chuanguo ZHANG, Yonggang LI, Yongsheng ZHANG, Gaofeng ZHAO, Zhi ZENG. Dynamics Modeling of Charged Defects in Si under B Ion Implantation[J]. Chinese Journal of Computational Physics, 2021, 38(3): 361-370.

图/表 10

参考文献 35

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反应事件(不含团簇)	反应事件(含团簇)
	${{\text{I}}^{j}}+{{\text{I}}^{k}}\rightleftharpoons {{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
	${{\text{V}}^{j}}+{{\text{V}}^{k}}\rightleftharpoons {{\text{V}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\text{X}}^{j}}+{{\text{e}}^{-}}\rightleftharpoons {{\text{X}}^{j-1}}$	${{\text{I}}^{k}}+\text{B}_{\text{I}}^{j}\rightleftharpoons \text{B}{{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\text{X}}^{j}}+{{\text{h}}^{+}}\rightleftharpoons {{\text{X}}^{j+1}}$	$\text{B}_{\text{I}}^{j}+\text{B}_{\text{S}}^{k}\rightleftharpoons {{\text{B}}_{\text{2}}}\text{I}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\rm{I}}^j} + {{\rm{V}}^k} \to 0 + \left( {{{\rm{z}}_j} + {{\rm{z}}_k}} \right){\rm{e}} - $	$\text{B}_{\text{I}}^{j}+\text{B}_{\text{I}}^{k}\rightleftharpoons {{\text{B}}_{\text{2}}}{{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
$\text{B}_{\text{I}}^{j}+{{\text{V}}^{k}}\rightleftharpoons \text{B}_{\text{S}}^{j+k}$	${{\rm{I}}_2} + {{\rm{V}}^j} \to {{\rm{I}}^j}{\rm{ + }}{{\rm{z}}_j}{{\rm{e}}^ - }$
$\text{B}_{\text{S}}^{j}+{{\text{I}}^{k}}\rightleftharpoons \text{B}_{\text{I}}^{j+k}$	${{\rm{V}}_2} + {{\rm{I}}^j} \to {{\rm{V}}^j}{\rm{ + }}{{\rm{z}}_j}{{\rm{e}}^ - }$
${\rm{X}} = {\rm{I}}, {\rm{V}}, {{\rm{B}}_{\rm{I}}}, {{\rm{B}}_{\rm{S}}}$	${{\rm{V}}_2} + {\rm{B}}_{\rm{I}}^j \to {{\rm{V}}^k} + {\rm{B}}_{\rm{S}}^l$
	${{\text{B}}_{2}}+{{\text{I}}^{j}}\rightleftharpoons \text{B}{{\text{I}}_{2}}+{{\text{z}}_{j}}{{\text{e}}^{-}}$
	${{\text{B}}_{2}}\text{I}+{{\text{I}}^{j}}\rightleftharpoons {{\text{B}}_{\text{2}}}{{\text{I}}_{2}}+{{\text{z}}_{j}}{{\text{e}}^{-}}$

反应事件(不含团簇)	反应事件(含团簇)
	${{\text{I}}^{j}}+{{\text{I}}^{k}}\rightleftharpoons {{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
	${{\text{V}}^{j}}+{{\text{V}}^{k}}\rightleftharpoons {{\text{V}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\text{X}}^{j}}+{{\text{e}}^{-}}\rightleftharpoons {{\text{X}}^{j-1}}$	${{\text{I}}^{k}}+\text{B}_{\text{I}}^{j}\rightleftharpoons \text{B}{{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\text{X}}^{j}}+{{\text{h}}^{+}}\rightleftharpoons {{\text{X}}^{j+1}}$	$\text{B}_{\text{I}}^{j}+\text{B}_{\text{S}}^{k}\rightleftharpoons {{\text{B}}_{\text{2}}}\text{I}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
${{\rm{I}}^j} + {{\rm{V}}^k} \to 0 + \left( {{{\rm{z}}_j} + {{\rm{z}}_k}} \right){\rm{e}} - $	$\text{B}_{\text{I}}^{j}+\text{B}_{\text{I}}^{k}\rightleftharpoons {{\text{B}}_{\text{2}}}{{\text{I}}_{\text{2}}}+\left( {{\text{z}}_{j}}+{{\text{z}}_{k}} \right){{\text{e}}^{-}}$
$\text{B}_{\text{I}}^{j}+{{\text{V}}^{k}}\rightleftharpoons \text{B}_{\text{S}}^{j+k}$	${{\rm{I}}_2} + {{\rm{V}}^j} \to {{\rm{I}}^j}{\rm{ + }}{{\rm{z}}_j}{{\rm{e}}^ - }$
$\text{B}_{\text{S}}^{j}+{{\text{I}}^{k}}\rightleftharpoons \text{B}_{\text{I}}^{j+k}$	${{\rm{V}}_2} + {{\rm{I}}^j} \to {{\rm{V}}^j}{\rm{ + }}{{\rm{z}}_j}{{\rm{e}}^ - }$
${\rm{X}} = {\rm{I}}, {\rm{V}}, {{\rm{B}}_{\rm{I}}}, {{\rm{B}}_{\rm{S}}}$	${{\rm{V}}_2} + {\rm{B}}_{\rm{I}}^j \to {{\rm{V}}^k} + {\rm{B}}_{\rm{S}}^l$
	${{\text{B}}_{2}}+{{\text{I}}^{j}}\rightleftharpoons \text{B}{{\text{I}}_{2}}+{{\text{z}}_{j}}{{\text{e}}^{-}}$
	${{\text{B}}_{2}}\text{I}+{{\text{I}}^{j}}\rightleftharpoons {{\text{B}}_{\text{2}}}{{\text{I}}_{2}}+{{\text{z}}_{j}}{{\text{e}}^{-}}$

缺陷类型	E_f/eV	D⁰/(cm²·s^-1)	E_m/eV	ΔE^e/eV	ΔE^h/eV	σ^e/cm²	σ^h/cm²	θ
I^2－	5.37	10^-3	0.33	0.11			3×10^-14
I^－	4.61	10^-3	0.54	0.26	1.01	3×10^-16	3×10^-14
I⁰	4.06	10^-3	0.40	0.62	0.86	3×10^-15	3×10^-15
I⁺	3.73	10^-3	0.37	0.47	0.50	3×10^-14	3×10^-16
I²⁺	3.68	10^-3	1.10		0.65	3×10^-14
V^2－	4.33	1.5×10^-2	0.10	0.09			3×10^-14
V^－	3.87	1.3×10^-3	0.19	0.40	1.03	3×10^-16	3×10^-14
V⁰	3.69	1.3×10^-3	0.36	1.07	0.72	3×10^-15	3×10^-15
V⁺	4.07	9.6×10^-3	0.44	0.99	0.05	3×10^-14	3×10^-16
V²⁺	4.55	9.6×10^-3	0.71		0.13	3×10^-14
B_S^－	0			1.075			3×10^-14	1
B_S⁰	0				0.045	1×10^-20		4
B_I^－	0.72	1.2×10^-3	0.32	0.37			3×10^-14
B_I⁰	0.63	1.2×10^-3	0.40	0.13	0.75	3×10^-15	3×10^-15
B_I⁺	1.13	1.2×10^-3	0.95		0.99	3×10^-14
I₂	6.52
V₂	5.57
BI₂	5.4
B₂	0.9
BI₂	2.2
B₂I₂	4.4

缺陷类型	E_f/eV	D⁰/(cm²·s^-1)	E_m/eV	ΔE^e/eV	ΔE^h/eV	σ^e/cm²	σ^h/cm²	θ
I^2－	5.37	10^-3	0.33	0.11			3×10^-14
I^－	4.61	10^-3	0.54	0.26	1.01	3×10^-16	3×10^-14
I⁰	4.06	10^-3	0.40	0.62	0.86	3×10^-15	3×10^-15
I⁺	3.73	10^-3	0.37	0.47	0.50	3×10^-14	3×10^-16
I²⁺	3.68	10^-3	1.10		0.65	3×10^-14
V^2－	4.33	1.5×10^-2	0.10	0.09			3×10^-14
V^－	3.87	1.3×10^-3	0.19	0.40	1.03	3×10^-16	3×10^-14
V⁰	3.69	1.3×10^-3	0.36	1.07	0.72	3×10^-15	3×10^-15
V⁺	4.07	9.6×10^-3	0.44	0.99	0.05	3×10^-14	3×10^-16
V²⁺	4.55	9.6×10^-3	0.71		0.13	3×10^-14
B_S^－	0			1.075			3×10^-14	1
B_S⁰	0				0.045	1×10^-20		4
B_I^－	0.72	1.2×10^-3	0.32	0.37			3×10^-14
B_I⁰	0.63	1.2×10^-3	0.40	0.13	0.75	3×10^-15	3×10^-15
B_I⁺	1.13	1.2×10^-3	0.95		0.99	3×10^-14
I₂	6.52
V₂	5.57
BI₂	5.4
B₂	0.9
BI₂	2.2
B₂I₂	4.4

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硅中硼离子注入的带电缺陷动力学模拟

Dynamics Modeling of Charged Defects in Si under B Ion Implantation

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