بررسی خصوصیات الکترونی و نوری ساختار ZnSe شبه‌گرافن با در نظرگرفتن اثرات بس‌ذره‌ای

جوان, مسعود

doi:10.22055/jrmbs.2024.19407

بررسی خصوصیات الکترونی و نوری ساختار ZnSe شبه‌گرافن با در نظرگرفتن اثرات بس‌ذره‌ای

نوع مقاله : مقاله پژوهشی کامل

نویسنده

مسعود جوان

گروه فیزیک، دانشکده علوم پایه، دانشگاه گلستان، گرگان، ایران

10.22055/jrmbs.2024.19407

چکیده

خواص الکترونی و نوری ZnSe شبه‌گرافن از طریق یک مطالعة جامع با استفاده از محاسبات بس‌ذره‌ای مورد بررسی قرار گرفت. با استفاده از روش GW، ساختار نوار الکترونی و پهنای نواری ZnSe شبه‌گرافن با در نظر گرفتن اثرات بس‌ذره‌ای تعیین گردید. علاوه بر این، خواص نوری ZnSe شبه‌گرافن با استفاده از روش GW+BSE بررسی شد و طیف جذب نوری و خصوصیات برانگیختگی مانند انرژی بستگی اکسیتون‌ها و پهنای نواری نوری تعیین شد. محاسبات نشان می‌دهد که ساختار نوار ZnSe شبه‌گرافن، مستقیم و در حدود 869_/4 الکترون‌ولت است و دارای اکسیتون‌هایی با بستگی نسبتاً قوی بین 2_/0 تا 8_/0 الکترون‌ولت می‌باشد. عمدة توزیع اکسیتون‌های مقید ناشی از گزارهای Zn(3p)+Zn(3d)+Se(4p) ®Zn(4s)+Se(4s) در نقطة گاما منطقة بریلوئن قرار دارد. تعیین دقیق ساختار نواری، پهنای نوار و خواص برانگیختگی درک بهتر رفتار مواد و کمک به‌طراحی و بهینه‌سازی دستگاه‌های مبتنی بر ZnSe شبه‌گرافن را ممکن می‌سازد.

کلیدواژه‌ها

موضوعات

فیزیک محاسباتی

عنوان مقاله [English]

Study of the electronic and optical properties of graphene-like ZnSe structure considering many body effects

نویسنده [English]

Masoud Javan

Department of Physics, Faculty of Sciences, Golestan University, Gorgan, Iran

چکیده [English]

Electronic and optical properties of graphene-like ZnSe were investigated through a comprehensive study using ab initio calculations. By employing the GW method, we accurately determine the electronic band structure and bandgap of graphene-like ZnSe, considering the many-body effects. Additionally, we examine the optical properties of graphene-like ZnSe using the GW+BSE method, calculate the optical absorption spectrum, and determine excitonic properties such as exciton binding energy and optical bandgap. The GW calculations reveal that the ZnSe bandgap is direct with an energy gap of approximately 4.869 eV and exhibits excitons with relatively strong binding energies ranging from 0.2 to 0.8 eV. The majority of bound exciton distributions arise from transitions between Zn(3p)+Zn(3d)+Se(4p) ®Zn(4s)+Se(4s) at the gamma point of the Brillouin zone. The precise determination of the band structure, bandgap, and excitonic properties enables a better understanding of the material's behavior and aids in the design and optimization of future ZnSe graphene-based devices.

کلیدواژه‌ها [English]

ZnSe
DFT
GW
BSE
many body effects
optical properties

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