Work

Structural, Electronic, and Nonlinear Optical Characteristics of Europium-Doped Germanium Anion Nanocluster EuGen− (n = 7–20): A Theoretical Investigation

Year: 2025

Type: article

Abstract: Doping rare-earth metals into semiconductor germanium clusters can significantly enhance the stability of these clusters while introducing novel and noteworthy optical properties. Herein, a series of EuGen− (n = 7–20) clusters and their structural and nonlinear optical properties are investigated via the ABCluster global search technique combined with the double-hybrid density functional theory mPW2PLYP. The structure growth pattern can be divided into two stages: an adsorption structure and a linked structure (when n = 7–10 and n = 11–20, respectively). In addition to simulating the photoelectron spectra of the clusters, their various properties, including their (hyper)polarizability, magnetism, charge transfer, relative stability, and energy gap, are identified. According to our examination, the EuGe13− cluster exhibits a significant nonlinear optical response of the βtot value of 7.47 × 105 a.u., and is thus considered a promising candidate for outstanding nonlinear optical semiconductor nanomaterials.

Source: Molecules

DOI: 10.3390/molecules30061377

Authors: Chenliang Hao, Xueyan Dong, Chunli Li, Caixia Dong, Zhaofeng Yang, Jucai Yang

Institution: Inner Mongolia University of Technology

Language: English

Topic: Nanocluster Synthesis and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,258

Funders: National Natural Science Foundation of China, Natural Science Foundation of Inner Mongolia, Inner Mongolia University of Technology