28 خرداد 1403
سميه بهزاد

سمیه بهزاد

مرتبه علمی: دانشیار
نشانی: بزرگراه امام خمینی دانشگاه صنعتی کرمانشاه
تحصیلات: دکترای تخصصی / فیزیک
تلفن:
دانشکده: دانشکده علوم پایه و کاربردی

مشخصات پژوهش

عنوان
Investigation of effects of interlayer interaction and biaxial strain on the phonon dispersion and dielectric response of hexagonal boron arsenide
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
biaxial strain phonon dispersion hexagonal boron arsenide
پژوهشگران سمیه بهزاد (نفر اول)، رعد چگل (نفر دوم)

چکیده

In this study, the effects of interlayer interaction and biaxial strain on the electronic structure, phonon dispersion and optical properties of monolayer and bilayer BAs are studied, using first-principles calculations within the framework of density functional theory. The interlayer coupling in bilayer BAs causes the splitting of out-of-plane acoustic (ZA) and optical (ZO) mode. For both structures, positive phonon modes across the Brillouin zone have been observed under biaxial tensile strain from 0 to 8%, which indicate their dynamical stability under tensile strain. Also, the phonon band gap between longitudinal acoustic (LA) and longitudinal optical (LO)/transverse optical (TO) modes for monolayer and bilayer BAs decreases under tensile strain. An appreciable degree of optical anisotropy is noticeable in the materials for parallel and perpendicular polarizations, accompanied by significant absorption in the ultraviolet and visible regions. The absorption edge of bilayer BAs is at a lower energy with respect to the monolayer BAs. The results demonstrate that the phonon dispersion and optoelectronic properties of BAs sheet could as well be tuned with both interlayer interaction and biaxial strain that are promising for optoelectronic and thermoelectric applications.