محاسبة ابتدا به ساکن ویژگی های اپتیکی ترکیب SnBi2Te4

نوع مقاله : مقاله پژوهشی

نویسندگان

1 دانشیار، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران.

2 دانشجوی دکتری، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران.

چکیده

در این تحقیق ویژگی های اپتیکی از جمله تابع دی الکتریک، ضریب شکست، ضریب جذب وتابع اتلاف عایق توپولوژی 4Te2SnBi در چارچوب نظریۀ تابعی چگالی و با روش امواج تخت بهبود یافتۀ خطی با پتانسیل کامل با بستة نرم افزاری Wien2k محاسبه شده است.برای محاسبۀ پتانسیل تبادلی-همبستگی از تقریب های(Perdew-Burke-Ernezerhof) PBE و LDA (local density approximation)استفاده شده است. گاف اپتیکی در حدود 36/0 الکترون ولت و ضریب شکست استاتیکی برابر با 2/6 به دست آمده است. ضریب جذب دارای دو بیشینة اساسی در eV 46/2 و eV 36/7 است که بیشینة دوم در محدودة پرتو فرابنفش قرار دارد و نشان می‌دهد که این ماده می‌تواند در زمینة ساخت قطعات مرتبط با پرتو فرابنفش مانند حسگر ها و آشکارسازها مورد توجه قرار گیرد. نتایج به دست آمده با دیگر داده های موجود سازگاری دارد.

کلیدواژه‌ها


عنوان مقاله [English]

Ab-initio Calculation of Optical Properties of the compound SnBi2Te4

نویسندگان [English]

  • Hamdollah salehi 1
  • Naser ebrahimi 2
1 Associate Professor, Department of physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
2 Ph.D Student, Department of physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.
چکیده [English]

In this research, optical properties such as dielectric function; Refractive index; Absorption coefficient
 and electron energy loss spectrum of SnBi2Te4 topological insulator have been calculated by using of Full potential linear augmented plane waves (FP-LAPW) within the framework of density functional theory (DFT) implemented in Wien2k code. PBE and LDA approximations have been used to calculate the exchange-correlation potential. The optical gap and the static refractive index have been obtained about 0.35 eV and 6.2. The absorption coefficient has two main peaks in 2.46eV and 7.36 eV that the second maximum is in the range of UV range and predicts that this material can be used in the field of UV-related devices such as sensors and detectors. The results are consistent with other available data.

کلیدواژه‌ها [English]

  • Topological insulator
  • density functional theory
  • Band gap
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