间隙原子对ZnNb2O6光电特性影响的第一性原理研究

doi:10.19596/j.cnki.1001-246x.8263

摘要/Abstract

摘要：

基于密度泛函理论第一性原理，研究Zn、Nb、O间隙原子对ZnNb₂O₆体系光电特性的影响。分析显示：间隙原子对体系晶格畸变的影响与间隙原子几何尺寸有关。缺陷结构中，由于间隙原子电负性存在差异，也是产生晶格畸变的因素。光电特性分析显示：含有Zn、Nb间隙原子的体系表现为n型简并半导体。且Nb_i表现出较强的介电效应，主要与Nb的离子势与电离能有关。O_i表现为p型简并半导体，对光电效应贡献较小。结果表明Nb_i体系有良好的光电特性，在实际应用中具有较大潜力。

关键词: ZnNb₂O₆, 间隙原子, 光电性能, 第一性原理

Abstract:

With first-principles calculation of density functional theory, we investigate influence of interstitial atoms Zn, Nb and O on photoelectric characteristics of ZnNb₂O₆ system. It shows that lattice distortion of the defect structure is related to atomic size. However, as defect structure is formed due to electronegative differences of the interstitial atoms, length of bonds in the system changes. Systems containing interstitial atoms Zn and Nb show characteristics of a degenerate n-type semiconductor. Nb interstitial atom system shows a strong dielectric effect. By contrast, the O interstitial atom system, which is characterised by a degenerate p-type semiconductor, barely contributes to photoelectricity. It shows that the Nb interstitial atom system has potential in practical application.

Key words: ZnNb₂O₆, interstitial atoms, optical-electrical characteristic, first-principles

中图分类号:

O411.3

闫宇星, 张珏璇, 郑帅, 汪帆, 熊琳强. 间隙原子对ZnNb₂O₆光电特性影响的第一性原理研究[J]. 计算物理, 2021, 38(4): 447-455.

Yuxing YAN, Juexuan ZHANG, Shuai ZHENG, Fan WANG, Linqiang XIONG. First-principles Study of Electronic Structure and Optical Properties of ZnNb₂O₆ with Interstitial Atoms[J]. Chinese Journal of Computational Physics, 2021, 38(4): 447-455.

图/表 11

参考文献 29

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	E_pure/eV	E_defect/eV	E_form/eV
ZnNb₂O₆	-7 998.113
Zn_i		-7 859.723	8.433
Nb_i		-7 851.647	5.289
O_i		-7 775.457	7.495

	E_pure/eV	E_defect/eV	E_form/eV
ZnNb₂O₆	-7 998.113
Zn_i		-7 859.723	8.433
Nb_i		-7 851.647	5.289
O_i		-7 775.457	7.495

Model	a/nm	b/nm	c/nm	α	β	γ	ΔV/V/%
ZnNb₂O₆(Ref.[18])	1.420 8	0.572 6	0.504 0	90	90	90
ZnNb₂O₆(This work)	1.433 4	0.583 2	0.506 1	90.000 1	90.000 8	90.000 2	3.18
Zn_i	1.440 4	0.584 6	0.507 8	90.047 1	89.604 3	90.281 0	1.086
Nb_i	1.440 1	0.585 0	0.507 3	89.897 2	89.910 6	89.721 1	1.011
O_i	1.436 5	0.584 0	0.507 1	89.722 9	90.127 9	90.036 5	0.541

Model	a/nm	b/nm	c/nm	α	β	γ	ΔV/V/%
ZnNb₂O₆(Ref.[18])	1.420 8	0.572 6	0.504 0	90	90	90
ZnNb₂O₆(This work)	1.433 4	0.583 2	0.506 1	90.000 1	90.000 8	90.000 2	3.18
Zn_i	1.440 4	0.584 6	0.507 8	90.047 1	89.604 3	90.281 0	1.086
Nb_i	1.440 1	0.585 0	0.507 3	89.897 2	89.910 6	89.721 1	1.011
O_i	1.436 5	0.584 0	0.507 1	89.722 9	90.127 9	90.036 5	0.541

Model	Bond	Population min(max)	Length min(max)/nm
ZnNb₂O₆	O-Zn	0.15(0.29)	0.207 222(0.222 210 0)
	O-Nb	0.21(0.79)	0.181 660(0.233 858)
	O-O	-0.05(0.00)	0.262 644(0.292 990)
Zn_i	O-Zn	0.04(0.43)	0.193 899(0.264 244)
	O-Nb	0.09(0.83)	0.180 471(0.253 899)
	O-O	-0.05(0.00)	0.260 592(0.299 858)
	Zn-Nb	-0.48(-0.30)	0.284 044(0.299 528)
	Zn-Zn	-1.87	0.264 037
	Nb-Nb	-0.45	0.273 866
Nb_i	O-Zn	-0.01(0.39)	0.196 825(0.254 825)
	O-Nb	0.10(0.82)	0.180 989(0.245 336)
	O-O	-0.05(0.00)	0.259 177(0.299 995)
	Zn-Nb	0.18	0.279 478
	Zn-Zn
	Nb-Nb	-0.81(-0.41)	0.267 331(0.288 840)
O_i	O-Zn	-0.08(0.36)	0.195 009(0.288 686)
	O-Nb	0.04(0.81)	0.180 078(0.292 940)
	O-O	-0.06(0.18)	0.145 112(0.298 924)

间隙原子对ZnNb₂O₆光电特性影响的第一性原理研究

First-principles Study of Electronic Structure and Optical Properties of ZnNb₂O₆ with Interstitial Atoms

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Model	Species	s	p	d	Total	Charge/eV
	Zn	0.11	0.62	9.98	10.72	1.28
ZnNb₂O₆	Nb	2.35	6.31	2.92	11.58	1.42
	O	1.84~1.86	4.80~4.86		6.67~6.70	-(0.70~0.67)
	Zn	0.07~0.16	0.62~0.81	9.97~9.98	10.68~10.87	1.13~1.32
Zn_i	Nb	2.35~2.37	6.29~6.34	2.91~3.17	11.59~11.81	1.19~1.41
	O	1.84~1.86	4.79~4.93		6.65~6.74	-(0.78~0.65)
	Zn	0.06~0.10	0.61~0.64	9.98	10.67~10.70	1.30~1.33
Nb_i	Nb	2.34~2.36	6.24~6.34	2.91~3.65	11.58~12.31	0.69~1.42
	O	1.84~1.86	4.79~4.87		6.66~6.72	-(0.71~0.66)
	Zn	0.06~0.07	0.61~0.63	9.98	10.66~10.68	1.32~1.34
O_i	Nb	2.35~2.36	6.30~6.34	2.88~2.93	11.54~11.61	1.39~1.46
	O	1.84~1.90	4.50~4.87		6.39~6.71	-(0.71~0.39)

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