Na1.88Bi1.88S4 and Na1.36Ca1.28Bi1.36S4 Single Crystals: Growth, Structure and Optical Property

doi:10.15541/jim20170138

Abstract

Abstract:

Na_1.88Bi_1.88S4 and Na_1.36Ca_1.28Bi_1.36S₄ single crystals of high quality were successfully synthesized by solid-state reaction method using NaI as flux. Both compounds crystallize in the rocksalt structure type of a cubic Fm-3m space group. The preferred orientation growth of lattice face (111) were observed in both two compounds. The optical absorption measurements show that the band gap of Na_1.88Bi_1.88S₄ and Na_1.36Ca_1.28Bi_1.36S₄ compounds are 1.29 eV and 1.45 eV, respectively. Two compounds were fabricated into devices that exhibit notable photoelectric behavior, suggesting their potential for applications as photoelectric switches.

Key words: single crystal growth, Na1.88Bi1.88S4, Na1.36Ca1.28Bi1.36S4, semiconducting materials

CLC Number:

O782

WANG Dong, HE Jiao-Qiao, LAI Xiao-Fang, HUANG Rong-Tie, SHI Ying, HUANG Fu-Qiang. Na_1.88Bi_1.88S₄ and Na_1.36Ca_1.28Bi_1.36S₄ Single Crystals: Growth, Structure and Optical Property[J]. Journal of Inorganic Materials, 2018, 33(1): 100-106.

Figures/Tables 9

References 36

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Formula	Na_1.88Bi_1.88S₄	Na_1.36Ca_1.28Bi_1.36S₄
Formula weight/(g•mol^-1)	563.42	495.02
Temperature/K	273	273
Wavelength/nm	0.07107	0.07107
Space group	Fm-3m	Fm-3m
Crystal system	cubic	cubic
Unit cell/nm	0.57715(3)	0.5745(4)
V/nm³	0.19225(3)	0.1896(4)
Z	1	1
ρ/(g•cm^-3)	4.866	4.336
Index ranges	-6 ≤ h ≤ 6, -6 ≤k≤ 6, -6 ≤ l ≤ 6	-7 ≤ h ≤7, -7 ≤k≤ 7, -7≤l≤ 6
Reflns collected	1428	773
Unique reflns	18	22
Goodness-of- fits on F²	1.447	1.317
R₁[I > 2σ(I)]	0.0106(2)	0.0154(2)
wR₂[I > 2σ(I)]	0.0236(2)	0.0314(2)
R₁(all)	0.0106(2)	0.0154(2)
wR₂(all)	0.0236(2)	0.0314(2)

Formula	Na_1.88Bi_1.88S₄	Na_1.36Ca_1.28Bi_1.36S₄
Formula weight/(g•mol^-1)	563.42	495.02
Temperature/K	273	273
Wavelength/nm	0.07107	0.07107
Space group	Fm-3m	Fm-3m
Crystal system	cubic	cubic
Unit cell/nm	0.57715(3)	0.5745(4)
V/nm³	0.19225(3)	0.1896(4)
Z	1	1
ρ/(g•cm^-3)	4.866	4.336
Index ranges	-6 ≤ h ≤ 6, -6 ≤k≤ 6, -6 ≤ l ≤ 6	-7 ≤ h ≤7, -7 ≤k≤ 7, -7≤l≤ 6
Reflns collected	1428	773
Unique reflns	18	22
Goodness-of- fits on F²	1.447	1.317
R₁[I > 2σ(I)]	0.0106(2)	0.0154(2)
wR₂[I > 2σ(I)]	0.0236(2)	0.0314(2)
R₁(all)	0.0106(2)	0.0154(2)
wR₂(all)	0.0236(2)	0.0314(2)

Atom	Symmetry	x	y	z		Occupancy
Na_1.88Bi_1.88S₄
Na	4a	0.5	1.0	0.5	0.0222(1)	0.47(2)
Bi	4a	0.5	1.0	0.5	0.0222(1)	0.47(2)
S	4b	1.0	0.5	0.5	0.0210(2)	1.00
Na_1.36Ca_1.28Bi_1.36S₄
Na	4b	0.5	0.5	0.5	0.0600(1)	0.34(2)
Ca	4b	0.5	0.5	0.5	0.0500(9)	0.32(3)
Bi	4b	0.5	0.5	0.5	0.0170(3)	0.34(2)
S	4a	1.0	0.5	0.5	0.0210(3)	1.00

Atom	Symmetry	x	y	z		Occupancy
Na_1.88Bi_1.88S₄
Na	4a	0.5	1.0	0.5	0.0222(1)	0.47(2)
Bi	4a	0.5	1.0	0.5	0.0222(1)	0.47(2)
S	4b	1.0	0.5	0.5	0.0210(2)	1.00
Na_1.36Ca_1.28Bi_1.36S₄
Na	4b	0.5	0.5	0.5	0.0600(1)	0.34(2)
Ca	4b	0.5	0.5	0.5	0.0500(9)	0.32(3)
Bi	4b	0.5	0.5	0.5	0.0170(3)	0.34(2)
S	4a	1.0	0.5	0.5	0.0210(3)	1.00

Atom	U₁₁	U₂₂	U₃₃	U₁₂	U₁₃	U₂₃
Na_1.88Bi_1.88S₄
Na	0.0222(3)	0.0222(3)	0.0222(3)	0	0	0
Bi	0.0222(3)	0.0222(3)	0.0222(3)	0	0	0
S	0.0213(5)	0.0213(5)	0.0213(5)	0	0	0
Na_1.36Ca_1.28Bi_1.36S₄
Na	0.0588(2)	0.0588(2)	0.0588(2)	0	0	0
Ca	0.0511(8)	0.0511(8)	0.0511(8)	0	0	0
Bi	0.0171(6)	0.0171(6)	0.0171(6)	0	0	0
S	0.0206(9)	0.0206(9)	0.0206(9)	0	0	0

Na_1.88Bi_1.88S₄ and Na_1.36Ca_1.28Bi_1.36S₄ Single Crystals: Growth, Structure and Optical Property

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Figures/Tables 9

References 36

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Atom-atom	Bond length	Atom-atom-atom	Bond angle/(°)
Na_1.88Bi_1.88S₄
Na(1)-S(1)	0.28857(5)	S(1)-Na(1)-S(1)	90
Bi(1)-S(1)	0.28857(5)	S(1)-Bi(1)-S(1)	90
Na_1.36Ca_1.28Bi_1.36S₄
Na(1)-S(1)	0.2872(2)	S(1)-Na(1)-S(1)	90
Ca(1)-S(1)	0.2872(2)	S(1)-Ca(1)-S(1)	90
Bi(1)-S(1)	0.2872(2)	S(1)-Bi(1)-S(1)	90

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