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تاثیر جایگزیدگی اتم کروم بر خواص الکترونیکی و اپتیکی نانوصفحه‌ روی‌سولفید

نشریه: بهار 1399 - مقاله 7   صفحات :   تا 



کد مقاله:
nm-670

مولفین:
محمود جعفری: دانشگاه صنعتی خواجه نصیرالدین طوسی - دانشکده فیزیک
خدیجه علوانی : دانشگاه صنعتی خواجه نصیرالدین طوسی - فیزیک


چکیده مقاله:

در مقاله‌ی پیش رو به بررسی خواص الکترونیکی و اپتیکی نانوصفحه‌ها‌ی خالص روی سولفید ZnSو آلاییده‌ی Cr-ZnS، با استفاده از بسته‌ی محاسباتی کوانتوم اسپرسو و بکارگیری تقریب GGA- PBE در چارچوب نظریه‌ی تابعی چگالی پرداخته‌ایم و در حل محاسبات نیز، از روش شبه‌پتانسیل و بسط تابع موج الکترون‌های ظرفیت برحسب امواج تخت بهره گرفته‌ایم. بررسی‌ها حاکی از آن است که افزودن اتم کروم به عنوان ناخالصی، منجر به کاهش گاف انرژی نانوصفحه به 5/1 الکترون ‌ولت و پیدایش خواص نیمه ‌فلزی می‌شود، همچنین باعث کاهش مقدار تابع دی الکتریک و ضریب خاموشی شده و پیک‌هایی در ناحیه‌ی مرئی برای هر دو نمودار ظاهر می‌شود؛ مقدار تابع اتلاف نیز در ترکیب آلاییده به کروم کاهش می‌یابد و باعث جابجایی پیک‌های پلاسمونی به انرژی‌های کمتر می‌گردد، علاوه بر این با افزودن کروم ضریب شکست در انرژی‌های پایین افزایش می‌یابد، بطوریکه می‌توان آن را جز مواد با ضریب شکست بالا دانست. افزایش ضریب بازتابندگی نیز نشان از فلزی‌تر شدن خواص ترکیب ناخالص دارد. ضریب بازتابندگی اپتیکی بعد از 13 الکترون ولت و ضریب خاموشی بعد از 21 الکترون ولت به طورکلی صفر می‌شوند؛ با در نظر داشتن نتایج بدست آمده می‌توان طراحی و ساخت ابزارهای الکترونیکی و اپتیکی را بهبود بخشید.


Article's English abstract:

Electronic and optical properties of the pure and Cr-doped ZnS nanosheets have been studied via adopting a plane-wave pseudopotential approach at the DFT-PBE level of theory. It is found that adding Cr atoms as the impurity decreases the band gap down to 1.5 eV and gives rise to half-metallic characteristics. Moreover, values of the dielectric function and the extinction coefficient of the doped monolayer decrease compared to the pure one, leading to some peaks in the visible range. The loss function also takes lower values due to doping and makes the plasmon peaks shift to lower energy range. However, the refractive index has an increasing trend at low energies so that the doped nanosheet could be considered as a high-refractive index material. Increase in the reflective coefficient also indicates the higher metallic feature of the doped monolayer compared to the pure one. Furthermore, the optical reflective and the extinction coefficients vanish for values larger than 13 and 21 eV, respectively. Our results could be of great importance for improving the performance of electronic and optical devices.


کلید واژگان:
نانوصفحه‌ روی‌سولفید،جایگزیدگی اتم کروم، خواص اپتیکی، نظریه‌ی تابعی چگالی

English Keywords:
ZnS nanosheet, Cr-doped, optical properties, density functional theory

منابع:

English References:
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