بررسی خواص الکترونی و اپتیکی تک لایه PbO-α تحت کرنش تک محوره و دومحوره

مسیحی, امین; صفا, مینا

doi:10.61882/jmrph.8.1.1

بررسی خواص الکترونی و اپتیکی تک لایه PbO-α تحت کرنش تک محوره و دومحوره

نویسندگان

امین مسیحی ¹

مینا صفا ²

¹ دانشگاه آزاد اسلامی

² دانشگاه آزاد اسلامی، واحد ساوه،

https://doi.org/10.61882/jmrph.8.1.1

چکیده

با استفاده از محاسبه ابتدا به ساکن در چارچوب تئوری تابعی چگالی، خواص الکترونی و اپتیکی تک لایه α- PbO مورد بررسی قرار گرفت. در این بررسی از سه تقریب مختلف، یعنی عملکرد هیبریدی DFT-PBE، mBJ و HSE06 استفاده شد. با ارزیابی پارامترهای الکترونی تک لایه مشخص میشود که این ماده تک لایه دوبعدی رفتار نیمه هادی را نشان میدهد و دارای یک شکاف باند مستقیم متوسط 2.55 (2.50 eV ، 2.70 eV) است که در سطح تئوری PBE (mBJ، HSE06) محاسبه شده است و میتواند به طور موثر توسط اثرات کرنش کنترل شود. تجزیه و تحلیل خواص اپتیکی نشان میدهد که تک لایه α-PbO به عنوان یک ماده تقریباً شفاف در محدوده نور مرئی عمل میکند، با این حال، جذب و بازتاب خوبی در محدوده فرابنفش طیف الکترومغناطیسی نشان میدهد. علاوه بر این، محاسبات نشان میدهد که اسکن کرنش تک محوری و دو محوری به طور موثری خواص اپتیکی تک لایه α-PbO را تعدیل میکند. خواص الکترونی و اپتیکی عالی محاسبه شده نشان میدهد که تک لایه دو بعدی α-PbO میتواند در فناوریهای نانو اپتوالکترونیک استفاده شود.

کلیدواژه‌ها

نیمه هادی

خواص الکترونیکی

خواص اپتیکی

عنوان مقاله English

Investigation of electronic and optical properties of PbO-Î± monolayer under uniaxial and biaxial strain

نویسندگان English

Amin Masihi ¹

Mina Safa ²

¹ Islamic Azad University

² Saveh Branch, Islamic Azad University

چکیده English

By using first-principles calculations based on density functional theory, the electronic and optical properties of α-PbO monolayer were investigated. In this study, three different approximations were used, i.e. DFT-PBE hybrid function, mBJ and HSE06. By evaluating the electronic parameters of the single layer, it is clear that this two-dimensional single layer material shows semiconductor behavior, and has an average direct band gap of 2.55 (2.50 eV, 2.70 eV) which is calculated at the PBE level of theory (mBJ, HSE06) and can be effectively controlled by strain effects. The analysis of the optical properties shows that the α-PbO monolayer acts as a nearly transparent material in the visible light range, however, it shows good absorption and reflection in the ultraviolet range of the electromagnetic spectrum. In addition, calculations show that uniaxial and biaxial strain scanning effectively modulates the optical properties of α-PbO monolayer. The calculated excellent electronic and optical properties show that the two-dimensional α-PbO monolayer can be used in nano-optoelectronic technologies.

کلیدواژه‌ها English

semiconductor

Electronic properties

optical properties

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