بررسی نظری ویژگی‌های الکترونی و ترموالکتریکی ترکیب Sb1-xAxNSr3، A=P, As, Bi

صالحی, حمدا...; موسوی نژاد, نرگس السادات; امیری, پیمان

doi:10.22076/me.2021.529203.1319

بررسی نظری ویژگی‌های الکترونی و ترموالکتریکی ترکیب Sb1-xAxNSr3، A=P, As, Bi

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.

³ استادیار، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران.

10.22076/me.2021.529203.1319

چکیده

در این مقاله ویژگیهای الکترونی و ترموالکتریکی Sb1-xAxNSr3 به ازاء P، As و Bi مورد بحث و بررسی قرار گرفت. محاسبات در چارچوب نظریه تابعی چگالی و روش شبهپتانسیل با امواج تخت انجام شد. جهت محاسبات پتانسیل تبادلی- همبستگی از تابعی هیبریدی HSE استفاده شد. نتایج محاسبات الکترونی نشان داد اتمهای P و As به میزان اندکی گاف نواری را افزایش و اتم Bi آن را کاهش میدهد. ویژگیهای ترموالکتریکی از قبیل ضریب سیبک، رسانندگی الکتریکی و رسانندگی گرمایی در سه دمای 300، 500 و 700 کلوین محاسبه شدند. رسانندگی الکتریکی ترکیبات آلائیده با افزایش دما، افزایش مییابد. رسانندگی گرمایی الکترونی محاسبه شده نشان داد که با افزایش دما رسانندگی گرمایی افزایش مییابد. ضریب سیبک برای هر سه ناخالصی، در دمای اتاق مقادیر بیشتری نسبت به دیگر دماها داشت. بیشینۀ ضریب سیبک Sb1-xPxNSr3 بیشتر از دیگر ناخالصیها به دست آمد.

کلیدواژه‌ها

عنوان مقاله [English]

Theoretical investigation of the electronic and thermoelectric properties of Sb1-xAxNSr3, A=P, As, Bi

نویسندگان [English]

Hamdollah salehi ¹
Narghesosadat Mousavinezhad ²
Peyman Amiri ³

¹ Associate Professor, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.

² Ph.D.graduate, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.

³ Assistante Professor, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran.

چکیده [English]

In this paper, the electronic and thermoelectric properties of Sb1-xAxNSr3, A=P, As, and Bi has been investigated. The calculations were done within density functional theory and using pseudo-potential method with plane wave. HSE hybrid functional was used for exchange correlation potential. The electronic results showed that band gap increases by doping P and As atoms and decreases by doping Bi atom. The seebeck coeficient, electrical conductivity and electronic thermal conductivity were calculated in three temperatures of 300, 500 and 700 K. The electrical and electronic thermal conductivity increases with temperature. Seebeck coefficient in the room temperature were obtained higher than that of other temperaturs. The maximum Seebeck coefficient of Sb1-xPxNSr3 was higher than that of others.

کلیدواژه‌ها [English]

DFT
SbNSr3
seebeck coefficient
thermal conductivity
electrical conductivity

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