Ab-initio study of elastic anisotropy, hardness and volumetric thermal expansion coefficient of ZnO, ZnS, ZnSe in wurtzite and zinc blende phases

Valdez, Lucy A.; Caravaca, M.; Casali, R.

doi:10.1016/j.jpcs.2019.05.019

Cited by 34 publications

(11 citation statements)

References 68 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Previous theoretical data provided by Catti and co-workers (Catti et al, 2003) at the Hartree-Fock level of theory resulted in C 11 = 99 GPa, C 12 = 57 GPa and C 44 = 48 GPa at equilibrium geometry, which are in very good agreement with the present ones. Very recent results on the SOECs, calculated at equilibrium with DFT/GGA-PBE approach and basis sets composed of norm conserving pseudopotentials for core electrons and double-zeta polarized orbitals for the valence ones, were reported by Valdez et al (2019). The authors obtained C 11 = 123.7 GPa, C 12 = 62.1 GPa and C 44 = 60 GPa for sphalerite, which are in excellent agreement with the present ones.…”

Section: Discussionsupporting

confidence: 87%

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

Ulian

Valdrè

2019

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

In the present work, an extensive and detailed theoretical investigation is reported on the thermomechanical, electronic and thermodynamic properties of zinc‐blende (sphalerite, zb‐ZnS) and rock‐salt zinc sulfide (rs‐ZnS) over a wide range of pressure, by means of ab initio Density Functional Theory, Gaussian type orbitals and the well known B3LYP functional. For the first time, vibrational frequencies, phonon dispersion relations, elasto‐piezo‐dielectric tensor, thermodynamic and thermomechanical properties of rs‐ZnS were calculated with a consistent approach that allows a direct comparison with the low‐pressure polymorph. Special attention was paid to the evaluation of the thermodynamic pressure–temperature stability of the mineral phases between 0–25 GPa and 0–800 K. The static (T = 0 K) bulk moduli of sphalerite and rock‐salt ZnS were 72.63 (3) GPa and 84.39 (5) GPa, respectively. The phase transition in static conditions calculated from the equation of state was about 15.5 GPa, whereas the elastic constants data resulted in Ptrans = 14.6 GPa. At room temperature (300 K), the zb‐rs transition occurs at 14.70 GPa and a negative Clapeyron slope (dP)/(dT) = 0.0023 was observed up to 800 K. The electronic band structure showed a direct band gap for zb‐ZnS (Eg = 4.830 eV at equilibrium geometry), which became an indirect one by increasing pressure above 11 GPa. The results were found to be in good agreement with the available experimental and theoretical data, further extending the knowledge of important properties of zinc sulfide, in particular the thermomechanical ones of the rock‐salt polymorph here extensively explored for the first time.

show abstract

Section: Discussionsupporting

confidence: 87%

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

Ulian

Valdrè

2019

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

show abstract

“…1.1 [41] 1.4 [42] 1.5 [43] a) Derived from optical transmittance, see Figure S9 Information). The dependence of phase velocity on h/𝜆 extracted by FEM is shown in Figure 3c for both Rayleigh mode and Sezawa modes.…”

Section: Resultsmentioning

confidence: 99%

ε‐Ga₂O₃: An Emerging Wide Bandgap Piezoelectric Semiconductor for Application in Radio Frequency Resonators

Chen

Lü

et al. 2022

Advanced Science

View full text Add to dashboard Cite

The explosion of mobile data from the internet of things (IoT) is leading to the emergence of 5G technology with dramatic frequency band expansion and efficient band allocations. Along with this, the demand for high-performance filters for 5G radio frequency (RF) front-ends keeps growing. The most popular 5G filters are constructed by piezoelectric resonators based on AlN semiconductor. However, AlN possesses a piezoelectric constant d 33 lower than 5 pm V −1 and it becomes necessary to develop novel semiconductors with larger piezoelectric constant. In this work, it is shown that strong piezoelectricity exists in 𝝐-Ga 2 O 3 . High-quality phase-pure 𝝐-Ga 2 O 3 thin films with a relatively low residual stress are prepared. A switching spectroscopy piezoelectric force microscope (SS-PFM) measurement is carried out and the piezoelectric constant d 33 of 𝝐-Ga 2 O 3 is determined to be ≈10.8-11.2 pm V −1 , which is twice as large as that of AlN. For the first time, surface acoustic wave (SAW) resonators are demonstrated on the 𝝐-Ga 2 O 3 thin films and different vibration modes resonating in the GHz range are observed. The results suggest that 𝝐-Ga 2 O 3 is a great material candidate for application in piezoelectric devices, thanks to its wide bandgap, strong piezoelectric property, small acoustic impedance, and low residual stress.

show abstract

“…Pure HF is known to highly overestimate the bandgap of solids, but this effect is reduced by the GGA contribution that underestimates the same property. Indeed, recent calculations with pure GGA-PBE approach showed E g values well below 2.5 eV (Karazhanov et al 2006;Sharma et al 2019;Valdez et al 2019), and the addition of the Hubbard correction allowed obtaining results in better agreement with experiments (E g ≈ 3.87 eV). Previous simulations with a semi-ab initio approach known as orthogonalized linear combination of atomic orbitals (OLCAO), based on the Kohn-Sham form of the exchange-correlation potential, resulted in a direct bandgap of about 3.3 eV (Xu and Ching 1993).…”

Section: Electronic Band Structurementioning

confidence: 91%

Thermodynamic and thermoelastic properties of wurtzite-ZnS by density functional theory

Ulian

Moro

Valdrè

2020

American Mineralogist

View full text Add to dashboard Cite

In the present paper, we provide a detailed theoretical investigation on fundamental thermodynamic, thermomechanical, and electronic properties of wurtzite ZnS between 0–20 GPa and 0–2000 K, obtained by ab initio density functional theory and the B3LYP functional. Several properties, such as phonon dispersion relations, elastic and piezoelectric constants, and thermodynamic and thermoelastic behaviors were calculated and reported. The analysis of the data via volume-integrated third-order Birch-Murnaghan fitting resulted in K0 = 72.17(4) GPa, K′ = 3.87(1), and V0 = 85.781(1) Å3 at T = 0 K. The Born criteria for the mechanical stability of the mineral phase showed that wurtzite is unstable above about 19 GPa in static conditions. We calculated a direct bandgap for wz-ZnS of 4.86 eV at zero compression, which became an indirect one by increasing pressure above 17 GPa. The results are in good agreement with the experimental and theoretical ones reported in the literature, and further extend the knowledge of an important zinc sulfide phase, for both geological and industrial applications.

show abstract

Ab-initio study of elastic anisotropy, hardness and volumetric thermal expansion coefficient of ZnO, ZnS, ZnSe in wurtzite and zinc blende phases

Cited by 34 publications

References 68 publications

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

ε‐Ga₂O₃: An Emerging Wide Bandgap Piezoelectric Semiconductor for Application in Radio Frequency Resonators

Thermodynamic and thermoelastic properties of wurtzite-ZnS by density functional theory

Contact Info

Product

Resources

About

Ab-initio study of elastic anisotropy, hardness and volumetric thermal expansion coefficient of ZnO, ZnS, ZnSe in wurtzite and zinc blende phases

Cited by 34 publications

References 68 publications

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: anab initioinvestigation on the zinc-blende–rock-salt phase transition

ε‐Ga2O3: An Emerging Wide Bandgap Piezoelectric Semiconductor for Application in Radio Frequency Resonators

Thermodynamic and thermoelastic properties of wurtzite-ZnS by density functional theory

Contact Info

Product

Resources

About

ε‐Ga₂O₃: An Emerging Wide Bandgap Piezoelectric Semiconductor for Application in Radio Frequency Resonators