Silicon ( IF 3.4 ) Pub Date : 2020-06-13 , DOI: 10.1007/s12633-020-00543-w Hind Ahmed , Ahmed Hashim
This work aims to study of the effect of increase in an atoms numbers added to the (PVA-NiO-SiC) structures on the geometrical parameters, electronic and spectroscopic characteristics for low cost electronic applications by Gaussian 0.9 program with help of Gaussian View 0.5 using DFT with (LanL2DZ). The structural, electronic and optical properties included: energy gap, cohesive energy, chemical softness, electron affinity, ionization potential, chemical hardness, electronegativity, electrophilicity, density of states, IR spectra, UV spectra and Raman spectra. The results indicated to the increase in atoms numbers leads to decrease the cohesive energy, energy gap, and ionization potential. The UV-Vis spectra of small molecules are higher than larger molecules in intensity and moves toward cut off energy frequency for large molecules. The results indicated to the (PVA-NiO-SiC) structures can be useful for various optoelectronics fields like: electronic gates, diodes, photovoltaic devices, transistors...etc.
中文翻译:
低成本电子应用中掺杂碳化硅的PVA / NiO的结构,光学和电子性能
这项工作旨在利用Gaussian 0.9程序借助Gaussian View 0.5,研究添加到(PVA-NiO-SiC)结构中的原子数增加对低成本电子应用的几何参数,电子和光谱特性的影响。使用(LanL2DZ)进行DFT。结构,电子和光学性质包括:能隙,内聚能,化学柔软性,电子亲和力,电离势,化学硬度,电负性,亲电性,态密度,IR光谱,UV光谱和拉曼光谱。结果表明,原子数的增加导致内聚能,能隙和电离能的降低。小分子的UV-Vis光谱强度高于大分子,并朝大分子的截止能量频率移动。