Phase Transition for Zinc Sulfide Nanosheets under High Pressure

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The Phase Transition for Zinc Sulfide Nanosheets under High Pressure Zepeng Li, Jinhua Wang, Bingbing Liu, and Jing Liu J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/acs.jpcc.5b11195 • Publication Date (Web): 22 Dec 2015 Downloaded from http://pubs.acs.org on December 28, 2015

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The Journal of Physical Chemistry

The Phase Transition for Zinc Sulfide Nanosheets under High Pressure Zepeng Li1,2*, Jinhua Wang2,3, Bingbing Liu2*, Jing Liu4 1

School of Science, Civil Aviation University of China, Tianjin 300300, China.

2

State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China.

3

School of Science, Tianjin University of Technology and Education, Tianjin 300222, China

4

Institute of High Energy physics, Chinese Academy of Sciences, Beijing 100023, China

* Corresponding Author E-mail: [email protected], [email protected]

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Abstract This study describes the pressure-induced behavior of ZnS nanosheets by synchrotron angle-dispersive X-ray diffraction (ADXD) measurement up to 32.7GPa. ZnS nanosheets transform from zinc blende structure to rock salt phase at 13.1GPa and subsequently to a Cmcm structure at 20.3GPa. The transition to the Cmcm structure is irreversible for ZnS nanomaterials at a much lower critical pressure than required for ZnS bulk materials. The special morphology of ZnS nanosheets plays a crucial role in the transition to Cmcm structures at comparatively low pressure. Continuous changes in lattice volume in the absence of volume collapse are observed after the transition from rock salt to the Cmcm structure occurs.


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1. Introduction II–VI binary compounds are valuable semiconductor materials that exist in numerous representative structures, including wurtzite (WZ), zinc-blende (ZB), rock-salt (RS), Cinnabar, among others, whether under ambient conditions or under high pressure.1-4 These representative structures are also typical of III–V semiconductor materials and other binary compounds.2-5 Corresponding studies of these pressure-induced structural transformations have revealed important mechanisms of phase transition.6-9 In addition to the abovementioned commonly observed structures, several intermediate, metastable, and distorted phases have also been predicted and many theoretical and experimental studies remain focused on related studies all along.9-11 The design and development of nanomaterials has greatly expanded the study of phase transition behavior under high pressure. Previous studies of pressure-induced phase transformation have identified interesting and novel phenomena attributable to unique properties of nanomaterials that differ from their corresponding bulk materials.6,7,12-15 In recent years, studies on the structural behavior of nanomaterials have largely focused on nanoparticles and the reported results primarily describe the influence of nanoscale material size on pressure behavior.7,14,16 And corresponding theoretical work reveals the size dependent structural stability and tuning mechanism by considering defect ratio, stress distribution and surface energy.7,17 However, examination of the pressure-induced behavior of nanomaterials with distinctive morphologies has only recently been pursued6,18,19 The pressure behaviors of Pt nanocubes and TiO2 nanorods have been studied by Guo and Park18,19, wherein Guo first observed a face-centered cubic to face-centered tetragonal distortion and Park described different extents of compressibility among differently-shaped TiO2 nanoparticles. ZnS is a model compound often used to investigate the complex and diverse structural



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transformation of II–VI binary compounds, however few studies have investigated pressure-induced behaviors of ZnS nanomaterials exhibiting special morphologies.6,20 Wang et al. reported on the behavior of ZnS nanobelts under high pressure and demonstrated a strong relationship between mechanical stability and morphology, both of which are useful in understanding the mechanism of transformation.6 Our previous study on the phase transition of ZnS nanorods revealed a direct transition from WZ to RS structure without undergoing the transition to the ZB phase. This phenomenon is attributable to the unique morphology of ZnS nanorods, which exhibits increased compressible behavior in the direction of the longitudinal c-axis.20 Given that relative differences in size along each directional axis impart different pressure effects for unique morphologies, there is significant impetus to explore the novel pressure-induced behavior of ZnS nanomaterials. Therefore, investigating the intermediate, metastable or distorted phases under high pressure for II–VI binary compounds will be of great benefit. In this work, we examined the pressure-induced behavior of ZnS nanosheets by synchrotron angle-dispersive X-ray diffraction (ADXD) measurements up to 32.7GPa. ZnS nanosheets transform from zinc blende structure to rock salt phase at 13.1GPa and subsequently to a Cmcm structure at 20.3GPa. We report for the first time that ZnS nanomaterials undergo a transition from rock salt to Cmcm structure and that the critical pressure required for transformation to the Cmcm structure is much lower than that of ZnS bulk materials. The special morphology of ZnS nanosheets, which exhibit distinct nano-effects along different directions of plate shape is a crucial determinant of the structure transition behavior under high pressure. Importantly, we also observed that the transition of ZnS nanosheets to the Cmcm phase is irreversible. 2. Experimental Section


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The ZnS nanosheets used in our high-pressure synchrotron ADXD experiments were synthesized using the solvothermal method as previously reported.21 The resultant ZnS nanosheets were 20nm-50nm in size with a hexagonal applanate morphology. A diamond anvil cell (DAC) was used to perform experiments under conditions of high pressure, using a 4:1 methanol-ethanol mixture as the pressure medium. Pressure was calibrated using the state equation of Au. High pressure X-ray diffraction experiments were carried out using a synchrotron X-ray beam at the 4W2 High-Pressure Station of Beijing Synchrotron Radiation Facility (BSRF), with an incident monochromatic X-ray beam wavelength of 0.6199Å. The MAR345 image plate detector was used to record the diffracted x-rays, and the two dimensional diffraction rings on the image plate were integrated using the FIT2D program to generate diffraction patterns of intensity versus degree/d-spacing.22 3. Results and discussion The pressure-dependent ADXD data of ZnS nanosheets below 18.5GPa are shown in Figure 1. Under ambient conditions, the nanosheets exist in the zinc-blende (ZB) structure, and two additional peaks corresponding to the diffraction of the calibrator Au (111) and (200) plane are observed. When pressure is increased to 13.1GPa, three new diffraction peaks appear at 12.6°, 14.6°, and 20.7°, indicating a transformation from a ZB structure to a new phase. The intensity of the three new peaks increases concomitant with increasing pressure. These three diffraction peaks can be indexed to (111), (200) and (220) diffractions of RS phase, consistent with a phase transition to the RS phase. When pressure increases to 18.5GPa, the transformation from the ZB phase to the high-pressure RS phase is complete, indicating that the ZnS nanosheets are in a RS structure. The critical pressure of 13.1GPa for the transition of ZnS nanosheets from ZB structure to RS phase is consistent with that previously observed for the ZnS bulk sample and nanoparticles.7,23,24



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Figure 1. Pressure-dependent ADXD spectra of ZnS nanosheets below 18.5GPa with an X-ray beam wavelength of 0.6199Å and Au as the pressure calibrator. (Color version available online)

Figure 2. Pressure-dependent ADXD spectra of ZnS nanosheets from 16.4GPa to the maximum tested pressure (32.7GPa) with an X-ray beam wavelength of 0.6199Å and Au as the pressure calibrator. (Color version available online)

Figure 2 indicates the pressure-dependent ADXD spectra of ZnS nanosheets from 16.4GPa to the maximum pressure of 32.7GPa. As shown in Figure 2, a new diffraction peak is observed at 10.65 °at increasing pressure up to 20.3GPa. This diffraction peak does not belong to the


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diffractions of the RS structure, and a second new peak at 23.24o also appears at 25.1GPa. The two new diffraction peaks can be indexed to (110) (10.65° at 20.3GPa) and (221) (23.24° at 25.1GPa) diffractions of the Cmcm structure. This finding indicates that a second phase transition from RS phase to Cmcm structure occurs at 20.3GPa. The Cmcm structure, which is typical of III–V and II–VI compounds at high pressure, is base centered orthorhombic phase and has been reported in studies of pressure-induced alterations in ZnTe, GaAs, CdTe, HgTe, HgSe, CdS, CdSe, and ZnSe.3,5,24-26 Generally, Cmcm is considered to be a distortion of the RS structure, with the distortion resulting from the shearing of alternate (001) planes or puckering of the [100] atomic rows along ±y.2, 24 After distortion, one characteristic of the Cmcm structure is the appearance of new additional diffractions (021) and (221) which result from displacement of the alternate RS layers along ±y, and the intensities of diffractions (021) and (221) are directly related to the degree of displacement. A second characteristic of the Cmcm structure is the splitting of RS phase diffraction; for example, the split of rock salt (200) into (200), (020) and (002) has been shown to be caused by orthorhombic distortion.2,24 Although the Cmcm structure has been widely reported in studies of III–V and II–VI compounds it is rare to observe this structure in ZnS materials. This is attributable to the long pressure range stability of the RS phase, even at pressures as high as 80GPa,24,27 although the corresponding critical pressures for the transition of CdS, CdSe, CdTe, ZnSe and ZnTe to the Cmcm structure are relatively low. To date, the only observation of an RS phase to Cmcm structure transition by ZnS was reported by Desgreniers, Nelmes and their coworkers.23,24 Over the past several years, analysis of nanomaterials under conditions of high pressure has not yielded new observations on the occurrence of the Cmcm structure for ZnS, although multiple other phenomena have been reported using these methodologies.6,7,18-20 The most widely accepted explanation is that



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the critical pressure for nanomaterials, particularly for nanoparticles, would be increased under high pressure due to nano-effects.7,14,28,29 In the current study, not only did we document the occurrence of a phase transition from the RS phase to the Cmcm structure, but also demonstrated that the critical pressure at which the phase transition occurs (20.3GPa) is far lower than that required for bulk ZnS (65GPa and 80GPa).23,24 This finding cannot be explained simply by our traditional understanding of nano-effects of nanomaterials compared to the bulk sample. The most prominent characteristic of the ZnS nanosheets used in our study is its distinctive applanate morphology, and we propose that the novel pressure-induced behavior resulting in the generation of the Cmcm structure is related to the applanate morphology of ZnS. This is consistent with previous findings indicating that the morphologies of nanomaterials play crucial roles in many aspects of high pressure-induced behaviors.6,18-20 In our previous study of ZnS nanorods under high pressure, we observed a direct phase transition from the wurtzite phase to the RS phase without transition to ZB phase, which was attributable to the distinctive rod morphology. Similar to materials exhibiting rod morphology, nanomaterials with applanate morphologies exhibit different nano-effects in the directions parallel and perpendicular to the flat surface. Therefore, sample compressibility is lower along the direction of smallest dimension compared to compressibility along directions of comparatively larger dimensions, which would account for the observation of different pressure-induced behaviors in different directions. In addition, after the generation of the new Cmcm structure, the diffraction intensity of the RS phase does not weaken with increasing pressure, as shown by diffraction analysis (Figure 2). This is not unexpected, considering that the initial diffractions of the RS phase convert into the diffractions of Cmcm phase after the transition, since Cmcm is the distorted form of the RS structure. However, it


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is difficult under the current experimental conditions to confirm whether the transformation from RS to Cmcm phase proceeds to completion.

Figure 3. Schematic diagrams of ZnS nanosheet in ZB structure with the representative TEM and ED images inserted (a) and the phase transition from RS phase to Cmcm structure (b). (Color version available online)

Figure 3 provides a schematic diagram for the ZnS nanosheet in a ZB structure as well as during the transition from the RS phase to the Cmcm structure. As shown in Figure 3(a), the flat surface of ZnS applanate nanosheets corresponds to the ZB(110) plane of the ZnS lattice, and after transition from the ZB phase to the RS phase the flat surface of applanate nanosheets transforms into RS(100) plane as indicated in Figure 3(b). For ZnS applanate nanosheets in the RS phase, the dimensions of the material in directions parallel to the flat surface are relatively larger than that in the vertical direction and thus the nanosheet exhibits different nano-effects in the two directions. Therefore, the relatively smaller confinement, size, or surface effects parallel to flat surface facilitate shearing or puckering for the RS(100) plane along the [010] direction, which enables the formation of the Cmcm structure at lower pressure than the bulk sample. The distinctive nanosheet morphology is responsible for the transition to Cmcm structure under high pressure, which explains why the critical pressure for transition to the Cmcm phase from the RS phase is lower for ZnS nanosheets than for the bulk sample. This finding also suggests that we can experimentally control the pressure-induced phase transition of nanomaterials to a certain extent by engineering distinctive morphologies,



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particularly for the distorted, intermediate, or metastable phases.

Figure 4. Experimental equation of states(Eos) of ZnS nanosheets

in ZB, RS and Cmcm structures. (Color

version available online)

We also refined the diffraction data using the Rietveld refinement method and the GSAS program in order to obtain the cell parameters of the ZB, RS and Cmcm phases of ZnS nanosheets.30,31 By fitting the volume-pressure experimental data for the ZB, RS and Cmcm phases using the Birch-Murnaghan equation, we derived the equation-of-state (Eos) of ZnS nanosheets as shown in Figure 4. This yields the bulk modulus of 73.9(1.3)GPa for the ZB structure, 102.8(6.9)GPa for the RS phase with the zero pressure volume of 128.6(0.8)Å3, and 198.3(21.6)GPa for the Cmcm phase with zero pressure volume of 122.1(1.2)Å3. The experimentally obtained bulk modulus of the ZB and RS phases are consistent with those previously reported for ZnS nanomaterials and bulk samples.23 After the ZB to RS phase transition, the measured volume collapse (16.7%) is consistent with previous data.20,23 However, for the RS to Cmcm phase transition, the volume collapse is zero, without a significant observable discontinuity in cell volume. Due to lack of correlated data of Cmcm phase on the lattice volume collapse after transition, and thus, we cannot compared this with ZnS bulk sample directly. As for other cases of transition to Cmcm phase, the volume decrease is 1.2%


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after transition for HgTe, and it is zero for CdTe by McMahon’s and Nelmes’s reports.25,26 As discussed on the above, the orthorhombic distortion is formed by atom shif along ±y, and however, the distortion characters are different for different cases.26 After transiton, CdTe is in favor of Cmcm(1) configuration which brings continuous transition from RS to Cmcm and HgTe undergoes the strongly first-order transition related to Cmcm(2) configuration yielding the volme collapse.26 This means the observed Cmcm transition for ZnS nanosheets is in favor of Cmcm(1) configuration similar to CdTe.

Figure 5. X-ray diffraction pattern of decompressed ZnS nanosheets at 32.7GPa. (Color version is available online)

Upon examination of the decompressed X-ray diffraction pattern of ZnS nanosheets (Figure 5), we find that the sample does not completely revert into the initial ZB phase. In contrast, most of decompressed sample exists in Cmcm structures with a small fraction converting back into the ZB structure. Based on our understanding of the reversible transition from the ZB to the RS phase as previously reported,32 we can infer that the transition from RS to Cmcm structure is incomplete, at least up to the highest tested pressure (32.7GPa). After release of pressure, the fraction of sample that has not transformed into the Cmcm phase on upstroke reverts back to the ZB phase. For the remaining majority of the sample, the transition to Cmcm structure is irreversible, and the high



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pressure and distortion-induced Cmcm phase can be quenched after decompression. It is therefore likely that the distinctive morphology of the sample is an important determinant in maintaining the Cmcm structure under ambient conditions. Our findings suggest the intriguing possibility that we can induce some previously unobserved phase transitions through rationale design of nanomaterial morphology, especially for the theoretically predicted structures or intermediate, metastable, or distorted phases. This approach can also help us further understand the structural transition behavior of nanomaterials. We propose a hypothesis of “Transfer Release under Relative Confinement” (TRRC) which predicts that the pressure-effects would be most apparent in the direction(s) with relatively weak nano-effects for specially shaped nanomaterials. Using the ZnS applanate nanosheets as an example, TRRC predicts relatively weak nano-effects in the direction vertical to the flat surface as well as generation of the Cmcm structure. This explains, to a certain extent, the previously observed direct transition from the WZ to the RS phase for ZnS nanorods.20 While the TRRC is currently hypothetical, we are actively pursuing additional theoretical and experimental approaches in order to validate and refine this model.

4. Conclusion In this work, we present a study on the pressure-induced behavior of ZnS nanosheets by ADXD measurements up to 32.7GPa. ZnS nanosheets transform from the zinc blende structure to the rock salt phase at 13.1GPa and subsequently to a Cmcm structure at 20.3GPa. This is the first study to report the occurrence of the Cmcm structure for ZnS nanomaterials and to identify that the critical pressure to Cmcm structure is much lower than that of ZnS bulk materials. The distinctive morphology of ZnS nanosheets with different nano-effects in different directions of plate shape plays


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an important role in the generation of the Cmcm structures at much lower pressure. Importantly, no lattice volume collapse is observed during the transition to the Cmcm phase, and the phase transition is irreversible.

Acknowledgements This work was funded by the NSFC (11304380, 11404241), the Scientific Research Foundation of Civil Aviation University of China (2011QD23X).

Supporting Information The additional author names after ten for ref.13, 21, 27 and 29. This information can be found on the internet at http://pubs/acs/org.

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Phase Transition for Zinc Sulfide Nanosheets under High Pressure

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