First-principles study of optical aspects of Penta-graphene and T-Carbon under external stress and hydrostatic pressure
محورهای موضوعی : فصلنامه نانوساختارهای اپتوالکترونیکی
1 - Department of Physics, Center of Basic Science, Khatam Al-Anbia (PBU) University, Tehran, Iran
کلید واژه: Carbon allotropes nanostructures, Density Functional Theory (DFT), Optical properties, Hydrostatic pressure, stress effect, ,
چکیده مقاله :
In this study, after the introduction of two new carbon allotropes nanostructures named Penta-graphene and T-Carbon, based on the first-principles calculations using the Density Functional Theory (DFT) by applying computing codes for processing crystalline structures of the nanostructures with the full potential approximation method based on the linear amplified flat wave method with the full potential, the optical properties of these nanostructures are studied such as the joint density of states, the real and imaginary part of the complex dielectric function, absorption, and reflectivity spectrum, under special conditions such as applying the hydrostatic pressure and vertical compressive stress effects. The changing behaviors of the optical aspects of these nanostructures have been analyzed. The optical behavior shifts in these nanostructures under assumed conditions indicate agreeable matches with their electronic properties. It can be concluded that these nanostructures are suitable for use in designing optoelectronic devices, especially as sensors under the proposed conditions.
In this study, after the introduction of two new carbon allotropes nanostructures named Penta-graphene and T-Carbon, based on the first-principles calculations using the Density Functional Theory (DFT) by applying computing codes for processing crystalline structures of the nanostructures with the full potential approximation method based on the linear amplified flat wave method with the full potential, the optical properties of these nanostructures are studied such as the joint density of states, the real and imaginary part of the complex dielectric function, absorption, and reflectivity spectrum, under special conditions such as applying the hydrostatic pressure and vertical compressive stress effects. The changing behaviors of the optical aspects of these nanostructures have been analyzed. The optical behavior shifts in these nanostructures under assumed conditions indicate agreeable matches with their electronic properties. It can be concluded that these nanostructures are suitable for use in designing optoelectronic devices, especially as sensors under the proposed conditions.
