钪
密度泛函理论
氮族元素
量子点
材料科学
吸收(声学)
纳米颗粒
带隙
吸收光谱法
光伏
可见光谱
化学物理
分子物理学
光电子学
纳米技术
凝聚态物理
光学
化学
计算化学
物理
光伏系统
复合材料
冶金
生物
超导电性
生态学
作者
Fotios I. Michos,Alexandros G. Chronis,Michail M. Sigalas
出处
期刊:Nanomaterials
[Multidisciplinary Digital Publishing Institute]
日期:2023-09-19
卷期号:13 (18): 2589-2589
被引量:1
摘要
In this work, using Density Functional Theory (DFT) and Time Dependent DFT, the absorption spectrum, the optical gap, and the binding energy of scandium pnictogen family nanoparticles (NPs) are examined. The calculated structures are created from an initial cubic-like building block of the form Sc4Y4, where Y = N, P, As after elongation along one and two perpendicular directions. The existence of stable structures over a wide range of morphologies was one of the main findings of this research, and this led to the study of several exotic NPs. The absorption spectrum of all the studied structures is within the visible spectrum, while the optical gap varies between 1.62 and 3 eV. These NPs could be used in the field in photovoltaics (quantum dot sensitized solar cells) and display applications.
科研通智能强力驱动
Strongly Powered by AbleSci AI