文献类型：期刊文献

英文题名：Comparative analysis of Au20 clusters with M doping (M = Cr, Mn, or Fe) in an external electric field for solar cells

作者：Ma, Yanqiu[1];Li, Liukun[1];Xie, Wenli[2];Li, Kangning[1];Yang, Chuanlu[3]

机构：[1]Ningxia Univ, Sch Phys, Yinchuan 750021, Peoples R China;[2]Guangdong Ocean Univ, Sch Mat Sci & Engn, Yangjiang 529500, Peoples R China;[3]Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China

年份：2026

卷号：211

外文期刊名：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录：SCI-EXPANDED(收录号：WOS:001659971400001)、、EI(收录号：20260219871010)、Scopus(收录号：2-s2.0-105026663681)、WOS

基金：This work was supported by the National Natural Science Foundation of China (42167016) . The Natural Science Foundation of Ningxia Province in China (2024AAC05024 and 2023AAC03095) .

语种：英文

外文关键词：Electric field effects - Gold - Gold Nanoclusters - Nanoclusters - Nanostructured materials - Optical properties - Solar cells - Solar energy - Stability

外文摘要：In this study, we examined the effects of an external electric field (OEEF) on the structural, electronic, and optical properties of Au20 and Au19M (M = Cr, Mn, or Fe) clusters. The results indicated that an EEF considerably enhances the structural stability of these clusters and effectively improves their electronic properties. An EEF also markedly increases the electron affinity of Au20 clusters, leading to the manifestation of superhalogen characteristics; this result suggests an innovative strategy for constructing superhalogens. When an EEF is applied, charge redistribution occurs in Au20 and Au19M (M = Cr, Mn, or Fe) clusters, a phenomenon that may induce the formation of new reactive sites and thereby enhance the clusters' overall reactivity. By studying the polarization effects of an EEF on Au20 and Au19M (M = Cr, Mn, or Fe) clusters, we discovered that Cr doping greatly enhances the electric field response sensitivity of gold nanoclusters, establishing a theoretical foundation for developing novel electric-field-tunable nanodevices. We also observed that an EEF substantially increases the molar absorption coefficients of these clusters and induces a redshift in their ultraviolet-visible absorption peaks. Notably, an EEF dramatically improves the efficiency with which near-infrared light is absorbed by Au19Cr clusters with Cr doping at a vertex; this finding offers a new perspective for advancing near-infrared solar energy materials.