10 فروردین 1403
فاضل شجاعي

فاضل شجاعی

مرتبه علمی: استادیار
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه شیمی
تحصیلات: دکترای تخصصی / شیمی
تلفن: 077
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان The mechanical, electronic, optical and thermoelectric properties of two-dimensional honeycomb-like of XSb (X = Si, Ge, Sn) monolayers: a first-principles calculations
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
two-dimensional materials, electronic structure tuning, mechanical properties, density functional theory, phase stability
مجله RSC Advances
شناسه DOI /10.1039/D0RA05587E
پژوهشگران اسدالله بافکری (نفر اول) ، فاضل شجاعی (نفر دوم) ، Doh M Hoat (نفر سوم) ، مسعود شاهرخی (نفر چهارم) ، میترا قرقره چی (نفر پنجم) ، Chuong V. Nguyen (نفر ششم به بعد)

چکیده

Herein, by using first-principles calculations, we demonstrate a two-dimensional (2D) of XSb (X = Si, Ge, and Sn) monolayers that have a honey-like crystal structure. The structural, mechanical, electronic, thermoelectric efficiency, and optical properties of XSb monolayers are studied. Ab initio molecular dynamic simulations and phonon dispersion calculations suggests their good thermal and dynamical stabilities. The mechanical properties of XSb monolayers shows that the monolayers are considerably softer than graphene, and their in-plane stiffness decreases from SiSb to SnSb. Our results shows that the single layers of SiSb, GeSb and SnSb are semiconductor with band gap of 1.48, 0.77 and 0.73 eV, respectively. The optical analysis illustrate that the first absorption peaks of the SiSb, GeSb and SnSb monolayers along the in-plane polarization are located in visible range of light which may serve as a promising candidate to design advanced optoelectronic devices. Thermoelectric properties of the XSb monolayers, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated as a function of doping level at temperatures of 300 K and 800 K. Between the studied two-dimensional materials (2DM), SiSb single layer may be the most promising candidate for application in the thermoelectric generators.