Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles (2106.10639v1)

Abstract: We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements of group 13, 14 and 15 in the 2p, 3p and 4p blocks. With increasing principal quantum number of frontier orbitals, the lowering of self-energy corrections(SEC) to the band-gap and consequently to the dominant inter-atomic TB parameters, is much faster in bulk than in nano-diamonds and hence not transferable from bulks to nano-structures. However, TB parameters transfered from smaller nano-diamonds to much larger ones exclusively through mapping of neighbourhoods of atoms not limited to nearest neighbours, are found to render HOMO-LUMO gaps of the larger nano-diamonds with few hundreds of atoms in good agreement with their explicitly computed values at the DFT as well as DFT+G0W0 levels. TB parameters and their SEC are found to vary significantly from 2p to 3p block but negligibly from 3p to 4p, while varying rather slowly within each block, implying the possibility of transfer of SEC across block with increasing principal quantum number. The demonstrated easy transferability of self-energy corrected TB parameters in the hybrid orbital basis thus promises computationally inexpensive estimation of quasi-particle electronic structure of large finite systems with thousands of atoms.