Can anyone calculate the band gap of cluster like B6N6 using computational tools such as QE or SIESTA?

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Gabriel Vinicius

Hi Rajib K. Sutradhar

As clusters are finite systems and lack periodicity, the 'HOMO-LUMO gap' is more appropriate. You can calculate the HOMO-LUMO gap using QE or VASP by performing a single-point energy calculation and analyzing the orbital energies.

Rgds

Dimple Rani

you can use our proposed functional DDH. it gives high band gaps and compatible with Experimental values.

in this paper you can see the band gap of materials. Preprint An Investigation into the Thermoelectric Characteristics of ...