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

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

Abstract

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

CLC Number:

O411.3

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.

Figures/Tables 11

References 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)

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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