2D BN-biphenylene: structure stability and properties tenability from a DFT perspective
M. K. Singh, Brahmananda Chakraborty
Abstract
) for BN-BPh. Finally, substitutions of external atoms such as P, Al, As, C, Li, Mg, S, and Si for B and N atoms in BN-BPh tune its electronic properties to semiconducting, semi-metallic, and even metallic. Considering its mechanical, optical, and band gap tunability, BN-BPh might be useful in electronic, optical, and spintronics devices, even in high-pressure environments.
Topics & Concepts
BiphenyleneDensity functional theoryBand gapRaman spectroscopyPhononGraphyneAb initioMaterials scienceDirect and indirect band gapsChemistryGrapheneMolecular physicsComputational chemistryCondensed matter physicsNanotechnologyOptoelectronicsPhysicsOpticsPhenylenePolymerComposite materialOrganic chemistryGraphene research and applicationsBoron and Carbon Nanomaterials Research2D Materials and Applications