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 B
₆
cluster which is formed in borophene (B
₃₆
) 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 B
₆
cluster. We investigated adsorption energy, charge distribution, dipole moment, electromagnetic radiation absorption, global indices, optical band gap etc. for the better understanding of B
₆
nanocluster. We calculated all the parameters using density functional theory (DFT) with SDD/ B3LYP level of theory.