Raman scattering study of zinc blende and wurtzite ZnS

Cheng, Yingchun; Jin, Changqing; Gao, Fang; Wu, X. L.; Zhong, Wei; Li, Shuhua; Chu, Paul K.

doi:10.1063/1.3270401

Cited by 251 publications

(179 citation statements)

References 22 publications

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“…The zero temperature contribution to the Gibbs energy is calculated using DFT and the GGA-PBE functional, and the non-zero temperature contribution is calculated via Phonopy 36 . Our calculations of the phonon band structure and density of states agree well with the literature 41 . These calculations are crucial for identifying the thermodynamically most favorable phases of ZnS, before and after doping, at physically relevant temperatures.…”

Section: Methodssupporting

confidence: 80%

Alloying ZnS in the hexagonal phase to create high-performing transparent conducting materials

Faghaninia

Bhatt

2016

Phys. Chem. Chem. Phys.

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Alloyed zinc sulfide (ZnS) has shown promise as a relatively inexpensive and earth-abundant transparent conducting material (TCM). Though Cu-doped ZnS has been identified as a highperforming p-type TCM, the corresponding n-doped ZnS has, to date, been challenging to synthesize in a controlled manner; this is because the dopant atoms compete with hole-inducing zinc vacancies near the conduction band minimum as the most thermodynamically stable intrinsic point defects. We thus aim to identify the most promising n-type ZnS-based TCM, with the optimal combination of physical stability, transparency, and electrical conductivity. Using a new method for calculating the free energy of both the sphalerite (cubic) and wurtzite (hexagonal) phases of undoped and doped ZnS, we find that doped ZnS is more stable in the hexagonal structure. This, for the first time, fundamentally explains previous experimental observations of the coexistence of both phases in doped ZnS; hence, it profoundly impacts future work on sulfide TCMs. We also employ hybrid density functional theory calculations and a new carrier transport model, AMSET (ab initio model for mobility and Seebeck coefficient using the Boltzmann transport equation), to analyze the defect physics and electron mobility of the different cation-(B, Al, Ga, In) and anion-doped (F, Cl, Br, I) ZnS, in both the cubic and hexagonal phases, at various dopant compositions, temperatures, and carrier concentrations. Among all doped ZnS candidates, Al-doped ZnS (AZS) exhibits the highest dopant solubility, largest electronic band gap, and highest electrical conductivity of 3830, 1905, and 321 S · cm −1 , corresponding to the possible carrier concentrations of n = 10 21 , 10 20 , and 10 19 cm −3 , respectively, at the optimal 6.25% dopant concentration of Al and the temperature of 300 K.

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Section: Methodssupporting

confidence: 80%

Alloying ZnS in the hexagonal phase to create high-performing transparent conducting materials

Faghaninia

Bhatt

2016

Phys. Chem. Chem. Phys.

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“…Zinc blende structure of ZnS belongs to the T d (43m) point group [29]. The first-order Raman spectra of zinc blende ZnS have transverse optical (TO) and longitudinal [29].…”

Section: Resultsmentioning

confidence: 99%

Boosted UV emission at 349 nm from mesoporous ZnS

2013

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Relatively oxygen-free mesoporous cubic ZnS particles were synthesised via a facile solvo-hydrothermal route using a water-acetonitrile combination. Boosted UV emission at 349 nm is observed from the ZnS prepared by the solvo-hydrothermal route. The increased intensity of this UV emission is attributed to activation of whispering gallery modes of almost elliptical microstructures made of porous nanostructures.

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“…The optical modes, which may be easily observed by first-order Raman scattering, are doubly degenerate TO and single LO phonons with a higher frequency [40]. Figure 8 shows the Raman spectra of the ZnS samples.…”

Section: Raman Spectroscopymentioning

confidence: 99%

Laser-assisted synthesis, and structural and thermal properties of ZnS nanoparticles stabilised in polyvinylpyrrolidone

Onwudiwe

Krüger

Jordaan

et al. 2014

Applied Surface Science

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Research Highlights-Zinc sulphide (ZnS) nanoparticles were synthesised by laser irradiation -The structural and morphological properties of the prepared samples were analysed -Larger particles were obtained by using Na 2 S instead of TAA as the sulphur source.-Phonon softening and line broadening of the peaks were observed -Size reduction occurred in the samples obtained from both sources Graphical Abstract AbstractZinc sulphide (ZnS) nanoparticles have been synthesised by a green approach involving laser irradiation of an aqueous solution of zinc acetate (Znac 2 ) and sodium sulphide (Na 2 S·9H 2 O) or thioacetamide (TAA) in polyvinylpyrrolidone (PVP). The structural and morphological properties of the prepared samples were analysed using a transmission electron microscope, TEM, a high resolution transmission electron microscope, HRTEM, X-ray diffraction, and Raman spectroscopy.The thermal properties were studied using a simultaneous thermal analyser (SDTA). Better dispersed and larger particles were obtained by using sodium sulphide (Na 2 S) instead of TAA as the sulphur source. X-ray diffraction (XRD) analyses and Raman measurement show that the particles have a cubic structure, which is usually a low temperature phase of ZnS. There were phonon softening and line broadening of the peaks which are attributed to the phonon confinement effect. The average crystallite size of the ZnS nanoparticles estimated from the XRD showed a reduction in size from 13.62 to 10.42 nm for samples obtained from Na 2 S, and 9.13 to The absorption spectra showed that the nanoparticles exhibit quantum confinement effects.

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Raman scattering study of zinc blende and wurtzite ZnS

Cited by 251 publications

References 22 publications

Alloying ZnS in the hexagonal phase to create high-performing transparent conducting materials

Alloying ZnS in the hexagonal phase to create high-performing transparent conducting materials

Boosted UV emission at 349 nm from mesoporous ZnS

Laser-assisted synthesis, and structural and thermal properties of ZnS nanoparticles stabilised in polyvinylpyrrolidone

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