Electronic and NLO characteristics of small neutral and singly charged iron-doped bismuth clusters
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RESEARCH PAPER
Electronic and NLO characteristics of small neutral and singly charged iron-doped bismuth clusters Alireza Kokabi
· Mohammadali Salehiyoun
Received: 2 May 2020 / Accepted: 7 July 2020 © Springer Nature B.V. 2020
Abstract The electronic and optical properties of the iron-doped bismuth nanoclusters having less than 15 atoms are presented here. This doping is especially interesting since it enhances the stability and magnetic properties of the bismuth clusters, as shown here. The effect of singly charging the clusters on their stability and electronic properties is also investigated. Binding energy analysis shows that iron doping enhances the relative stability of the small bismuth clusters. An almost regular pattern is observed for the maximum Raman peak of the first five clusters and the succeeding nine clusters. An oscillating magnetic moment behavior is observed for the neighboring bismuth numbers from 5 to 11. Singly charged clusters also show similar magnetic characteristics. HOMOLUMO energy gap also follows the expected pattern of the quantum confinement as larger clusters demonstrate the smaller difference between these two levels. Interestingly, this general downward trend falls in the range of visible light. The projected density of states (PDOS) also confirms the obtained results for the energy gap. The charge distribution behavior shows negative charge accumulation on iron atoms except for the case of FeBi. A. Kokabi () · M. Salehiyoun Department of Electrical Engineering, Hamedan University of Technology, Hamedan 65155, Iran e-mail: [email protected]
Keywords Iron-doped clusters · Binary clusters · Bismuth electronics · Nanoclusters · Optical properties
Introduction Bismuth, as the last group V element metal is wellknown for its large diamagnetic susceptibility. Besides its magnetic effect, several other fascinating properties such as the bandgap reduction effect, insensitive temperature dependence of bandgap, and large spin-orbit splitting energy all make bismuth a significantly interesting element. Therefore, one might consider this element as the future silicon of the electronics. While bulk bismuth is classified as a semimetal, bismuth nanostructures undergo a transition from a semimetal, with a small band overlap, to a semiconductor, with a small direct bandgap (Heremans et al. 1998, 2000; Black et al. 2002). In contrast, bismuth chain-type structural evolution is distinct from that of semiconductor or metal clusters. Due to this wide range of anomalies and unique characteristics, recently, there has been increasing interest in bismuth nanostructures. Accordingly, several nanostructures for Bi are predicted or synthesized such as nanowires, nanotubes, and nano lines. They gained a lot of attention due to their unusual characteristics and potential applications (Dresselhaus et al. 2003).
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The neutral, anionic, and cationic Bin clusters having n up to 14 are investigated by using B3LYP functional within the regime of density functional theory and the LanL
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