Strain-induced structural and electronic phase transitions in ZrSe2: high pressure X-ray diffraction and Raman studies

Ghosh, Bishnupada; Sahu, Mrinmay; Samanta, Debabrata; Mukherjee, Goutam Dev

doi:10.1007/s12034-022-02821-2

Cited by 4 publications

(4 citation statements)

References 11 publications

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“…Table 1 shows the lattice parameters and the unit-cell volume optimized as a function of pressure, along with the available experimental and other theoretical values. The predicted lattice constants of ZrSe 2 are a = b = 3.805 and c = 6.457 A ˚, which are consistent with experimental findings (Ghosh et al, 2022) of a = b = 3.798, and c = 6.192 A ˚(Table 1), as well as other previous theoretical results (Abdulsalam & Joubert, 2016). It can also be observed that our theoretical a, b and c values are very close to our experimental results (the difference is below 2%), implying that the theoretical level we The calculated change in the lattice constant with variation in pressure is compared with the experimental plot in Fig.…”

Section: Structural Properties and Equation Of Statesupporting

confidence: 88%

“…The pressure derivative of bulk modulus is a parameter of great physical significant in high-pressure physics. The parameters obtained for the bulk modulus and its first pressure derivative at ambient pressure and temperature are 38.17 GPa and 8.2, which are found to yield similar results in the pressure range for the theoretical data of B 0 = 29 GPa and B 0 0 = 9 (Ghosh et al, 2022). These results are expected to provide useful guidance for the structural characterization of this material under high pressure.…”

Section: Structural Properties and Equation Of Statesupporting

confidence: 67%

“…First of all, we investigated the crystal structure of ZrSe 2 under different pressures. Experimental studies under high pressure on ZrSe 2 has shown that it is stable up to 14 GPa (Ghosh et al, 2022). Therefore, to determine the effect of pressure on ZrSe 2 , a study was carried out from 0 to 10 GPa, in steps of 1 GPa.…”

Section: Structural Properties and Equation Of Statementioning

confidence: 99%

“…The lattice parameters and volume of hexagonal ZrSe 2 using both the LDA and the GGA functional along with the available experimental and other theoretical values (Ghosh et al, 2022;Abdulsalam & Joubert, 2016). and translates into conductor under this pressure.…”

Section: Tablementioning

confidence: 99%

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Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂

Xiao,

2023

Acta Crystallogr C Struct Chem

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First-principles calculations were carried out on the ZrSe2 compound, which has been of interest owing to its technologically important physical properties. The structural, electronic and optical properties of this compound were investigated under pressure through the plane wave pseudopotential approach within the framework of density functional theory. A comparison between the computed crystal structure parameters and the corresponding experimental counterparts shows a very good agreement between them. Fitting the pressure–volume data using the third-order Birch–Murnaghan equation of state yielded a bulk modulus B 0 = 38.17 GPa and a pressure derivative of bulk modulus B{'_0} = 8.2 for hexagonal ZrSe2. The relationship between the band structure and pressure is revealed. We calculated the total density of state (TDOS) under different pressures and partial density of state (PDOS) from 0 to 10 GPa. According to our calculations, metallization of hexagonal ZrSe2 is predicted to occur at around 10 GPa and pressure-induced band-gap engineering reveals the transformation of the indirect to direct band gap with increasing pressure. Furthermore, optical properties, such as the complex dielectric function, refractive index and reflectivity spectra of this compound, were studied for incident electromagnetic waves in an energy range up to 45 eV. The contributions to various transition peaks in the optical spectra are analyzed and discussed with the help of the energy-dependent imaginary part of the dielectric function.

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Section: Structural Properties and Equation Of Statesupporting

confidence: 88%

Section: Structural Properties and Equation Of Statesupporting

confidence: 67%

Section: Structural Properties and Equation Of Statementioning

confidence: 99%

Section: Tablementioning

confidence: 99%

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Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂

Xiao,

2023

Acta Crystallogr C Struct Chem

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Pressure‐Induced Enhancement and Retainability of Optoelectronic Properties in Layered Zirconium Disulfide

Wang,

Zhang,

Wang

et al. 2024

Small

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Transition metal dichalcogenides (TMDs) exhibit excellent electronic and photoelectric properties under pressure, prompting researchers to investigate their structural phase transitions, electrical transport, and photoelectric response upon compression. Herein, the structural and photoelectric properties of layered ZrS2 under pressure using in situ high‐pressure photocurrent, Raman scattering spectroscopy, alternating current impedance spectroscopy, absorption spectroscopy, and theoretical calculations are studied. The experimental results show that the photocurrent of ZrS2 continuously increases with increasing pressure. At 24.6 GPa, the photocurrent of high‐pressure phase P21/m is three orders of magnitude greater than that of the initial phase at ambient pressure. The minimum synthesis pressure for pure high‐pressure phase P21/m of ZrS2 is 18.8 GPa, which exhibits a photocurrent that is two orders of magnitude higher than that of the initial phase and displays excellent stability. Additionally, it is discovered that the crystal structure, electrical transport properties and bandgap of layered ZrS2 can also be regulated by pressure. This work offers researchers a new direction for synthesizing high‐performance TMDs photoelectric materials using high pressure, which is crucial for enhancing the performance of photoelectric devices in the future.

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Structural phase transitions, mechanical and electronic properties of ZrSe2 under high pressures via the first-principles calculations

Wang

Guo

et al. 2023

Computational Materials Science

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Strain-induced structural and electronic phase transitions in ZrSe2: high pressure X-ray diffraction and Raman studies

Cited by 4 publications

References 11 publications

Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂

Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂

Pressure‐Induced Enhancement and Retainability of Optoelectronic Properties in Layered Zirconium Disulfide

Structural phase transitions, mechanical and electronic properties of ZrSe2 under high pressures via the first-principles calculations

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Strain-induced structural and electronic phase transitions in ZrSe2: high pressure X-ray diffraction and Raman studies

Cited by 4 publications

References 11 publications

Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe2

Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe2

Pressure‐Induced Enhancement and Retainability of Optoelectronic Properties in Layered Zirconium Disulfide

Structural phase transitions, mechanical and electronic properties of ZrSe2 under high pressures via the first-principles calculations

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Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂

Pressure-induced metallization in the absence of a structural transition in the layered transition-metal dichalcogenide ZrSe₂