Theoretical Design of Novel Boron-Based Nanowires via Inverse Sandwich Clusters.

Cailian Jiang,Shukai Wang,Zhiwei Lv,Linwei Sai,Fengyu Li,Sudong Lv

doi:10.3389/fchem.2021.753617

Cailian Jiang, Shukai Wang + Show 4 more

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https://doi.org/10.3389/fchem.2021.753617

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Abstract

Borophene has important application value, boron nanomaterials doped with transition metal have wondrous structures and chemical bonding. However, little attention was paid to the boron nanowires (NWs). Inspired by the novel metal boron clusters Ln2Bn − (Ln = La, Pr, Tb, n = 7–9) adopting inverse sandwich configuration, we examined Sc2B8 and Y2B8 clusters in such novel structure and found that they are the global minima and show good stability. Thus, based on the novel structural moiety and first-principles calculations, we connected the inverse sandwich clusters into one-dimensional (1D) nanowires by sharing B−B bridges between adjacent clusters, and the 1D-Sc4B24 and 1D-Y2B12 were reached after structural relaxation. The two nanowires were identified to be stable in thermodynamical, dynamical and thermal aspects. Both nanowires are nonmagnetic, the 1D-Sc4B24 NW is a direct-bandgap semiconductor, while the 1D-Y2B12 NW shows metallic feature. Our theoretical results revealed that the inverse sandwich structure is the most energy-favored configuration for transition metal borides Sc2B8 and Y2B8, and the inverse sandwich motif can be extended to 1D nanowires, providing useful guidance for designing novel boron-based nanowires with diverse electronic properties.

Highlights

Boron-based materials were found wide applications in the fileds of emissions, supercapacitors, optical absorptions, photodetectors, etc. (Xu et al, 2013; Sussardi et al, 2015; Akopov et al, 2017; Carenco et al, 2013; Tian et al, 2019)
A few questions arise naturally: Would the transition metal borides adopt the inverse sandwich structure in a stable manner? Can the inverse sandwich structure motif be extended to periodic nanomaterials, like designing the super stable 1D-P10 nanowire and 2D-P8N2 nanosheet based on all pentagon containing P8 clusters (Wang et al, 2020; Dong et al, 2021)? in this work, by means of first-principles calculations, we examined the stability of M2B8 (M Sc and Y) clusters with the inverse sandwich structure, and extended the inverse sandwich moiety to design novel boron-based nanowires (NWs)
The low-energy clusters generated by comprehensive genetic algorithm (CGA) were further optimized using density functional theory (DFT) implemented in the Vienna Ab initio Simulation Package (VASP) code (Kresse and Furthmuller, 1996; Kresse and Hafner, 1993; Kresse and Hafner, 1994)

Summary

Introduction

Boron-based materials were found wide applications in the fileds of emissions, supercapacitors, optical absorptions, photodetectors, etc. (Xu et al, 2013; Sussardi et al, 2015; Akopov et al, 2017; Carenco et al, 2013; Tian et al, 2019). Boron-based materials were found wide applications in the fileds of emissions, supercapacitors, optical absorptions, photodetectors, etc. Unlike the extensive attention on carbon clusters such as fullerenes and carbon fibers, boron clusters and materials are relatively less studied by scientists. Boron shows a strong tendency to form multi-center-two-electron bonds (mc-2e) in both polyhedral molecules and bulk isotopes (Wang, 2016; Jian et al, 2019; Lipscomb, 1977; Alexandrova et al, 2006) due to its electron deficiency. Boron clusters have the characteristic of electron delocalization bonding with some delocalized electronic structures and unique aromaticity (Li et al, 2018). Due to the characteristic of electron deficiency, boron can be doped with metal to form different kinds of metal boride structures.

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