First-principles study on the electrical structures and optical properties of β-Si3N4

Hong-zhe, Pan; Ming, Xu; Zhu, Weiliang; Zhou, Haiping

doi:10.7498/aps.55.3585

Cited by 4 publications

(3 citation statements)

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“…This feature of abrupt limit of absorption energy at lower energy area is very important for the application of photo-electronic device. The maximum absorption coefficient is 312000, which is in good agreement with the theoretical result obtained by Pan et al [9] (300000～ 330000 in the pressure range of 0～60GPa). We do not predict the absorption at pressures higher than 10GPa because the β-Si 3 N 4 may become instable when the pressure is higher than 10GPa [5].…”

Section: Methodssupporting

confidence: 91%

“…Moreover, there is an overall topological resemblance between our calculated absorption and the results plotted in Ref. [9]. The frequency-dependent reflectivity index, which is considered to be one of the most important optical properties of solids, is calculated and plotted in Fig.…”

Section: Methodssupporting

confidence: 74%

“…Deshpande et al [8] have investigated the absorption coefficient and the photoluminescence efficiency of the β-Si 3 N 4 thin film. Very recently, Pan et al [9] have calculated the high-pressure optical properties (absorption coefficient) of the β-Si 3 N 4 crystal by using the first-principles method. Nevertheless, in many papers the pressure effect is not taken into account.…”

Section: Introductionmentioning

confidence: 99%

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Optical Properties of β-Si3N4 Studied from First-Principles Method

Chen

Yang

2012

AMR

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A detailed theoretical study of the optical properties of β-Si3N4 has been carried out by means of first-principles calculations using the plane-wave pseudo-potential method with generalized gradient approximation for the exchange and correlation functional. The calculated maximum absorption coefficient is 312000, which is in good agreement with the other calculated result. β-Si3N4 can be used as a photo-electronic material because its absorption curve has an abrupt limit at low energy region. The light beam with the frequency of 7eV～15eV can easily traverse the β-Si3N4 crystal. For the dielectric function, the strongest peaks are located at 6.5 and 9.0eV for the real and imaginary parts, respectively. Moreover, the calculated static dielectric constant is 3.21. Actually speaking, our calculated results should be testified by experiments in the near future.

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Section: Methodssupporting

confidence: 91%

Section: Methodssupporting

confidence: 74%

Section: Introductionmentioning

confidence: 99%

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Optical Properties of β-Si3N4 Studied from First-Principles Method

Chen

Yang

2012

AMR

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Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic and Electronic Properties of β‐Si₃N₄

Zhu

Shi

et al. 2018

Physica Status Solidi (b)

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First principles calculations have been performed to investigate the effects of hydrostatic pressure and biaxial strains (e xx ) on the electronic and elastic properties of β-Si 3 N 4 . Both bulk modulus and Vickers hardness enhance (decrease) with pressure and compressive (tensile) e xx . The evolution of B H /G H ratio indicates that β-Si 3 N 4 has a better (worse) ductile behavior under pressure and compressive (tensile) e xx . The 3D plots of Young's modulus show huge difference in mechanical properties between [0001] direction and a-b plane and the anisotropy becomes larger by using strain engineering. The sound velocities and Debye temperature are also discussed. The energy gap increases monotonically with pressure, however, strain-induced changes in band gap are asymmetric and nonlinear. β-Si 3 N 4 undergoes an indirect to direct band gap transition at e xx ¼ 5%, while β-Si 3 N 4 is always an indirect band gap semiconductor under pressure and compressive strains.

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Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

Yu¹,

Dong²

2014

Acta Phys. Sin.

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Characteristics of the hexagonal polymorph Si3N4 i.e., phase transition, electronic and optical properties (band structure, dielectric function, reflectivity and energy loss function) are investigated by the first-principles pseudo-potential method. The results suggest that it is feasible that the P6 transition takes place at room temperature. The critical pressures of the P6 and P6 transformations are 42.9 and 47.7~GPa, respectively. The phase transition from P6 is accompanied by the volume shrinkage. The calculated results also show that the P6 and P6' phases belong to direct bandgap and indirect bandgap semiconductors, respectively. The calculated band gaps are 4.98 and 4.01 eV for the P6 and P6' phases, respectively. Besides, the static dielectric constants are also obtained. The reflectivity shows that the two phases can serve as the shielding and detecting devices for ultraviolet radiation and they have optical transparent behaviors in the visible light region.

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First-principles study on the electrical structures and optical properties of β-Si3N4

Cited by 4 publications

References 0 publications

Optical Properties of β-Si<sub>3</sub>N<sub>4</sub> Studied from First-Principles Method

Optical Properties of β-Si<sub>3</sub>N<sub>4</sub> Studied from First-Principles Method

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic and Electronic Properties of β‐Si₃N₄

Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

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First-principles study on the electrical structures and optical properties of β-Si3N4

Cited by 4 publications

References 0 publications

Optical Properties of β-Si<sub>3</sub>N<sub>4</sub> Studied from First-Principles Method

Optical Properties of β-Si<sub>3</sub>N<sub>4</sub> Studied from First-Principles Method

Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic and Electronic Properties of β‐Si3N4

Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory

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Effects of Hydrostatic Pressure and Biaxial Strains on the Elastic and Electronic Properties of β‐Si₃N₄