Effect of Pressure on Mechanical and Thermal Properties of SnSe2

Javed, Yasir; Mirza, Sikander M.; Rafiq, M. A.

doi:10.1007/s10765-021-02894-x

Cited by 4 publications

(6 citation statements)

References 81 publications

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“…V L not only possessed the largest value compared to V T and V M at the given pressures, but also demonstrated the largest rate of increase with increasing pressure. As an indicator of hardness [60], the trend of Θ D with pressure was consistent with that of hardness (figures 11(d1)-(d3)).…”

Section: Elastic and Mechanical Propertiessupporting

confidence: 71%

“…F possessed a larger value at higher pressures, which was more obvious at higher temperatures. This was attributed to the enhancement in atomic interactions with increasing pressure, resulting in higher free energy [60]. Small differences were observed for S and C v under various pressures, especially at low temperatures.…”

Section: Thermodynamic Propertiesmentioning

confidence: 93%

“…Small differences were observed for S and C v under various pressures, especially at low temperatures. The behavior of S was influenced by temperature-induced vibrational contributions, which increased with temperature, while pressure-induced contributions decreased, resulting in an overall increase with temperature but a decrease with pressure [60]. C v rapidly increased with increasing temperature, proportional to T 3 when T = θ D , and gradually converged to a constant (i.e., Dulong-Petit limit) with an increase in temperature [61].…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Zhang,

Yang,

Huang

et al. 2024

Phys. Scr.

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In this work, we systematically examined the structural stability, mechanical properties, and thermodynamic behavior of B2-type CuBe alloy, and compared the results with isostructural Cu-based alloys (CuAl and CuZn) by employing first-principles calculations in the pressure range of -22 to 100 GPa. This study revealed the stable existence of CuBe alloy at low-density expansion states (e.g. ~ -20 GPa), indicating its superior structural stability compared to CuAl and CuZn. The pressure dependence of properties such as a (a/a0) and r (r/r0), elastic parameters (Cij, B, G, and E), deduced parameters (B/G ratio, ν, Vickers hardness, sound velocity, and ΘD), and thermodynamic parameters (F, S, and Cv) were investigated. All CuM (M=Be, Al, and Zn) alloys had more difficulty undergoing uniaxial stress than shear stress. External pressure reduced the ductility of the CuBe alloy, while excess pressure (P>50 GPa) resulted in increased ductility, which was similar to CuAl but different from CuZn. The hardness and ΘD values demonstrated consistent variation corresponding to the ductility changes. Thermodynamic parameters were minimally affected by pressure, and the stronger interactions led to greater F in the CuBe alloy. These findings offer confidence for the future design of ordered Cu-Be alloys with exceptional properties.

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Section: Elastic and Mechanical Propertiessupporting

confidence: 71%

Section: Thermodynamic Propertiesmentioning

confidence: 93%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Zhang,

Yang,

Huang

et al. 2024

Phys. Scr.

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“…Consistently, the flat area has nearly no strain, whereas the films at the cone and pit areas exhibit tensile and compressive strain, respectively. SnSe 2 has a positive Poisson ratio which is defined as ν = −ε y /ε x ( x and y are commonly denoted as the zigzag and armchair direction, respectively) . The fact that the strains are of the same sign along the x and y directions for both the pit and cone areas indicates a non-neglectable substrate interaction with the film.…”

Section: Resultsmentioning

confidence: 99%

“…SnSe 2 has a positive Poisson ratio which is defined as ν = −ε y /ε x (x and y are commonly denoted as the zigzag and armchair direction, respectively). 42 The fact that the strains are of the same sign along the x and y directions for both the pit and cone areas indicates a non-neglectable substrate interaction with the film. According to the previous density functional theory (DFT) calculation, 43 biaxial tensile strain tends to increase the bandgap of SnSe 2 , while compressive biaxial strain reduces the bandgap.…”

Section: Correlation Between Interface Morphology and Electronic Prop...mentioning

confidence: 99%

Growth and Electronic Properties of SnSe₂ Films on Reconstructed, (111)-Oriented SrTiO₃ Substrates

Dong

Pham

et al. 2023

J. Phys. Chem. C

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Heterointerfaces and heterostructures offer unprecedented potential for tailoring the physical behaviors of twodimensional materials. In this work, we investigate the growth and electronic properties of SnSe 2 films on the 3 × 3 reconstructed (111)-oriented SrTiO 3 surface using scanning tunneling microscopy/spectroscopy. A distinct coverage-dependent growth mode is identified, which is unambiguously correlated with the spatial distribution of the electronic properties of SnSe 2 films. We further demonstrate that the interfacial modification using a van der Waals-layered material of low work function (1T′-WSe 2 ) between SnSe 2 films and the substrate effectively alters the growth and the electronic structures of SnSe 2 . Our results provide useful insights into the interfacial phenomena that crucially influence the growth and functionalities of SnSe 2 films.

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Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe₂

Tse

2022

Int. J. Mod. Phys. B

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This work performs a computational prediction on SnSe2 and Te-doped bilayer material. Doping the Te element onto SnSe2 can lead to a decrease in bandgap [Formula: see text] energy (from 1.95 eV to 0.94 eV) and cause a drop in both conduction band (CB) and valence band (VB), apart from the valence band maximum (VBM). This may lead to an increase in electrical conductivity. The decrease in [Formula: see text] parameter may result in an impact on electronic effective mass and transport properties when the SnSe2 bilayer is doped with Te. A redshift observed on both the optical absorption and the dielectric constant plots may suggest that a tensile force could be possibly induced when we dope the SnSe2 compound. The identical elastic constants of C[Formula: see text] and C[Formula: see text] evaluated could describe the nature of the close-packed hexagonal bilayer. Finally, the ductility slightly increases when we mix the Te element onto the SnSe2 alloy. It is also worth noting that both SnSe2 and Te-doped are dynamically stable, according to the phonon dispersion.

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Effect of Pressure on Mechanical and Thermal Properties of SnSe2

Cited by 4 publications

References 81 publications

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Growth and Electronic Properties of SnSe₂ Films on Reconstructed, (111)-Oriented SrTiO₃ Substrates

Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe₂

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Effect of Pressure on Mechanical and Thermal Properties of SnSe2

Cited by 4 publications

References 81 publications

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Growth and Electronic Properties of SnSe2 Films on Reconstructed, (111)-Oriented SrTiO3 Substrates

Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2

Contact Info

Product

Resources

About

Growth and Electronic Properties of SnSe₂ Films on Reconstructed, (111)-Oriented SrTiO₃ Substrates

Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe₂