Structural, electronic and optical properties of pristine and metal (Tl) doped B6 nanocluster: A DFT studyy

Metal Borides have been studied for several decades and recently emerge as promising superhard and ultra-incompressible materials with diverse applications. Metal doped boron nanoclusters are also interesting as its properties can be engineered for various applications. In this study we investigated the property of B6 cluster which is formed in borophene (B36) nanocluster as a hexagonal vacancy. We doped thallium (Tl) atom both in pyramidal and bi-pyramidal fashion to compare various structural, optical and electronic property with pristine B6 cluster. We investigated adsorption energy, charge distribution, dipole moment, electromagnetic radiation absorption, global indices, optical band gap etc. for the better understanding of B6 nanocluster. We calculated all the parameters using density functional theory (DFT) with SDD/ B3LYP level of theory.