Elastic anisotropy and electronic properties of Si3N4 under pressures | Zendy

Qingyang Fan | Zendy; Changchun Chai | Zendy; Qun Wei | Zendy; Peikun Zhou | Zendy; Yintang Yang | Zendy

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Elastic anisotropy and electronic properties of Si3N4 under pressures

Author(s) -

Qingyang Fan,

Changchun Chai,

Qun Wei,

Peikun Zhou,

Yintang Yang

Publication year - 2016

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4961117

Subject(s) - monoclinic crystal system , orthorhombic crystal system , tetragonal crystal system , anisotropy , condensed matter physics , materials science , debye model , shear modulus , bulk modulus , band gap , semiconductor , electronic structure , elastic modulus , direct and indirect band gaps , crystallography , chemistry , optics , crystal structure , composite material , physics , optoelectronics

First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail

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