First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B۳) Phase
عنوان مقاله: First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B۳) Phase
شناسه ملی مقاله: JR_JOPN-4-2_006
منتشر شده در در سال 1398
شناسه ملی مقاله: JR_JOPN-4-2_006
منتشر شده در در سال 1398
مشخصات نویسندگان مقاله:
Hamdollah Salehi - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
Firoozeh Anis Hoseini - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
خلاصه مقاله:
Hamdollah Salehi - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
Firoozeh Anis Hoseini - Department of Physics, Faculty of Science,ShahidChamran University,of Ahvaz,Ahvaz,Iran
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B۳) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show that the band gap for HgSe iszero. The obtained energy bands structure for HgSe show that the lowest conductionband minimum and the top of the valence band are degenerate at the center of Brillouinzone (Г),and this compound is a zero-gap material or semimetal. Calculation of electroncharge density in zincblende phase in (۱۱۰) plane show that this compound has ionicand covalent bond simultaneously. The theoretical calculated optical properties andenergy Loss (EEL) spectrum yield a static refractive index of۴.۳۷and a plasmon energyof ۲۲.۸۳eV for cubic phase. This calculation are in good agreement with the othertheoretical and experimental values.
کلمات کلیدی: Energy Bands Structure, Mercury Selenide, Pseudopotential, Quantum Espresso. Density Functional Theory
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1908361/