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boron selenide is a nonmetal chalcogenide with a boron-rich structure. It is a bridging compound between carbon and silicon-germanium (CSG). The chemical formula of the boron selenide is B6X where X represents either S or Se. The crystal structure of boron selenide was determined experimentally by powder X-ray diffraction and Raman spectroscopy, and theoretically analyzed using various ab initio routines. Its crystal structure exhibits orthorhombic symmetry.
The atomic positions and vibrational modes of o-B6S and o-B6Se have been assigned with the help of ab initio calculations. These show that the boron-rich compounds have different lattice parameters and mechanical properties than their hexagonal counterparts a-rhombohedral boron14,15,16 and isostructural boron-rich compounds22,23,24. The vibrational modes of o-B6S are divided into four groups: a-rhombohedral normal mode; intra-icosahedral modes with wave numbers between 100-200 cm-1; inter-icosahedral modes that are dominated by stretching of the inter-icosahedral bonds; and a-boron atomic mode23.
Besides boron, the element group 13 (Group 13a) consists of aluminum (Al), gallium (Ga), indium (In) and thallium (Tl). These are all silvery white metalloids with a very similar atomic structure. Boron is the lightest member of the group and has a higher energy band gap than that of aluminum or germanium.
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