Abstract
More recently, motivated by extensively technical applications of carbon nanostructures, there is a growing interest in exploring novel non-carbon nanostructures. As the nearest neighbor of carbon in the periodic table, boron has exceptional properties of low volatility and high melting point and is stronger than steel, harder than corundum, and lighter than aluminum. Boron nanostructures thus are expected to have broad applications in various circumstances. In this contribution, we have performed a systematical study of the stability and electronic and magnetic properties of boron nanowires using the spin-polarized density functional calculations. Our calculations have revealed that there are six stable configurations of boron nanowires obtained by growing along different base vectors from the unit cell of the bulk α-rhombohedral boron (α-B) and β-rhombohedral boron (β-B). Well known, the boron bulk is usually metallic without magnetism. However, theoretical results about the magnetic and electronic properties showed that, whether for the α-B-based or the β-B-based nanowires, their magnetism is dependent on the growing direction. When the boron nanowires grow along the base vector [001], they exhibit ferromagnetism and have the magnetic moments of 1.98 and 2.62 μB, respectively, for the α-c [001] and β-c [001] directions. Electronically, when the boron nanowire grows along the α-c [001] direction, it shows semiconducting and has the direct bandgap of 0.19 eV. These results showed that boron nanowires possess the unique direction dependence of the magnetic and semiconducting behaviors, which are distinctly different from that of the bulk boron. Therefore, these theoretical findings would bring boron nanowires to have many promising applications that are novel for the boron bulk.
Highlights
Boron is very special in the periodic table as the nearest neighbor of carbon and has exceptional properties of low volatility, high melting point, stronger than steel, harder than corundum, and lighter than aluminum
As a result of the well-aligned single-crystalline boron nanowires reported [21], in this contribution, we perform a theoretical study on the stability and magnetic and electronic properties of boron nanowires growing from the unit cells of stable B bulks
Firstly, we construct the stable configurations of the bulk α-rhombohedral boron (α-B) and β-rhombohedral boron (β-B)
Summary
Boron is very special in the periodic table as the nearest neighbor of carbon and has exceptional properties of low volatility, high melting point, stronger than steel, harder than corundum, and lighter than aluminum. In the last several years, so many experimental studies have performed on the one-dimensional boron nanowires, and a great progress has been obtained up to now [21,22,23,24,25,26,27]. The vertically aligned single-crystalline boron nanowire arrays have been especially prepared [21]. The possible configurations and stability, as well as the electronic and magnetic properties of boron nanowires, which are important for the experimental preparation and technological applications, have not been reported so far. As a result of the well-aligned single-crystalline boron nanowires reported [21], in this contribution, we perform a theoretical study on the stability and magnetic and electronic properties of boron nanowires growing from the unit cells of stable B bulks
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