مجله علوم، مهندسی و فناوری هسته‌ای

بررسی اثر آلاییدگی اتم تیتانیم بر تک لایه C3N

نوع مقاله : مقاله پژوهشی

نویسندگان

عرفان چولکی
برهان ارغوانی نیا
سحر رضایی
سجاد پارسامهر

ﮔﺮوه ﻓﯿﺰﯾﮏ، واحد کرمانشاه، داﻧﺸﮕﺎه آزاد اسلامی، کرمانشاه - اﯾﺮان

https://doi.org/10.24200/nst.2024.1568.2018
چکیده
در این مقاله با استفاده از محاسبات اصول اولیه در چارچوب نظریۀ تابعی چگالی به بررسی خواص ساختاری، الکترونی، اپتیکی و ترموالکتریکی اتم تیتانیم آلاییده شده به تک‌لایه C3N با استفاده از کد محاسباتی Wien2K پرداخته شده است. مطالعۀ خواص الکترونی رفتار فلزی را برای این ساختار دوبعدی نشان می‌دهد. خواص اپتیکی نیز نشان‌دهنده ناهمسانگردی اپتیکی این ترکیب برای دو راستای x و z است. بررسی خواص ترموالکتریکی تک‌­لایه C3N@Ti با استفاده نظریه نیمه‌کلاسیکی بولتزمن نشان می‌دهد که این تک‌لایه نه تنها دارای ضریب سیبک پایین بلکه دارای بازده ترموالکتریکی بسیار کوچکی می‌باشد که دارای کاربرد ترموالکتریکی محدودی می‌باشد.

کلیدواژه‌ها

تک‌لایه C3N
ناهمسانگردی
ضریب سیبک
خواص اپتیکی

عنوان مقاله English

Investigating the effect of titanium atom doping on C3N monolayer

نویسندگان English

E. Cholaki
B. Arghavani Nia
S. Rezaee
S. Parsamehr
Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah - Iran
چکیده English

This article investigates the structural, electronic, optical, and thermoelectric properties of a titanium atom doped into a C3N monolayer using the Wien2K computational code and first principles calculations within the density functional theory framework. The study of electronic properties reveals metallic behavior in this two-dimensional structure. Optical properties demonstrate optical anisotropy in both the x and z directions. Analysis of the thermoelectric properties of the C3N@Ti single layer using the semi-classical Boltzmann theory indicates that this layer not only possesses a low Seebeck coefficient but also exhibits very small thermoelectric efficiency, limiting its thermoelectric application.

کلیدواژه‌ها English

C3N monolayer
Anisotropy
Sibeck coefficient
Optical properties
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