评估作为高效太阳能电池的自组装磷化铟纳米材料的电子特性

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-11-02 DOI:10.1002/qua.27513
Run-Ning Zhao, Hua Jin, Fan Lin, Ju-Guang Han
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引用次数: 0

摘要

利用密度泛函法系统研究了多孔 (InP)12n (n = 1-12) 纳米团簇(NCs)(纳米线和纳米片)的几何形状和电子特性,以及与之相关的相对稳定性和能隙。通过计算碎裂能和簇结合能,确定并讨论了 (InP)12n NCs 的相对稳定性。有趣的是,(InP)12n 纳米线和纳米片的计算能隙定位于可见光能量范围区域。(InP)12n是一种相对宽带的半导体太阳能纳米材料。计算的态密度显示,大尺寸多孔(InP)12n 纳米片和纳米线的孔径分布窄、厚度小、比表面积大,具有捕获太阳光能的超高比电容,在太阳能吸收、转换或光电方面具有很高的光电转换效率。特别是,(InP)12n NCs 在 (InP)12n (n > 4) 的能隙中保持了单个 (InP)12 簇的元素特性。NC 几乎不受大小变化的影响。具体来说,(InP)12n NCs 中 In 原子的电荷转移与尺寸有关,这表明(InP)12n NCs 中存在离子键和共价键,并能稳定 (InP)12n NCs。研究结果与现有实验结果进行了比较。
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Evaluating Electronic Properties of Self-Assembled Indium Phosphide Nanomaterials as High-Efficient Solar Cell

Geometries and electronic properties associated with relative stabilities and energy gaps of porous (InP)12n (n = 1–12) nanoclusters (NCs) (nanowires and nanosheets) are systemically studied by density functional method. The relative stabilities of (InP)12n NCs through the calculated fragmentation energies and cluster-binding energies are determined and discussed. Interestingly, the calculated energy gaps of (InP)12n nanowires and nanosheets are localized at regions of visible light energy ranges. (InP)12n are relatively wide-band semiconductor solar energy nanomaterial. The calculated density of states reveals large-sized porous (InP)12n nanosheets and nanowires with narrow pore size distribution and slight thickness and a large surface area manifest ultrahigh specific capacitance of trapping solar light energies and high light-to-electricity conversion efficiencies in solar energy absorption or conversion or photovoltaicsm. Particularly, (InP)12n NCs maintain their elemental properties of individual (InP)12 clusters in the energy gaps of (InP)12n (n > 4). NCs are almost independent of variable sizes. Specifically, the size-dependent charge transfers of In atoms in (InP)12n NCs exhibit that ionic and covalent bonding exist in (InP)12n NCs and can stabilize (InP)12n NCs. Comparison with experiment results available is made.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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