Electronic and optical properties of BBi and AlBi: Hybrid (YS-PBE0) function

Phonon thermal transport in transition-metal and rare-earth nitride semiconductors from first principles

“…It has been predicted from ab initio calculations that these four compounds should have room temperature L κ values of 230Wm Connected to the above, an interesting contrast to the TM and RE nitrides is boron bismuth (BBi). BBi crystallizes in the zinc blende structure [49], and electronic structure calculations using the YS-PBE0 hybrid functional have found this III-V compound to be semiconducting with an energy gap of 0.95 eV [50]. BBi has an extremely large heavy (Bi) to light (B) atom mass ratio of 19.3, much larger than that of LuN (12.5).…”

High-Resolution Photoelectron Imaging of Cryogenically Cooled BiB2– and BiB3– Bismuth–Boron Clusters

“…However, recently, borides of group V elements have drawn significant attention because of the discovery of unusually high thermal conductivity and high ambipolar mobility in boron arsenide. − As the heaviest group V element, bismuth was much less studied in group III–V compounds. Bismuth is considered a “green metal” with low toxicity relative to its neighbors, and it has received increasing interest in materials science and medicinal chemistry. − Several theoretical works have predicted that the electronic properties of bismuth boride differ from those of common group III–V compounds − and may have the potential for industrial applications. , To the best of our knowledge, however, the BiB compound has not yet been synthesized.…”

The Optoelectronic Properties of Sb Doped BBi Compounds

“…BBi and BSb which are the last two members of boron-V family have attracted increasing research attention theoretically in the recent time. Most of the works were about the structural and electronic properties of BSb and BBi compounds [5][6][7][8][9][10][11]. In these works researchers have found direct and indirect band gap behaviors for BBi and BSb, respectively.…”