QP gap of black phosphorus
Posted: Mon Jul 26, 2021 7:50 pm
Dear developers,
I am trying to calculate G0W0 gap of black phosphorus. I converged the result with respect to total number of bands (200), response block size (450 RL), and I used 4 valance and 5 conduction bands. However, I find 0.74 eV with G0W0 (PBE value is 0.17 eV) and in the literature, G0W0 gap is found to be 0.3 eV. Experimental value is 0.33 eV. Why am I finding so large gap? Am I missing something in the calculations?
I am trying to calculate G0W0 gap of black phosphorus. I converged the result with respect to total number of bands (200), response block size (450 RL), and I used 4 valance and 5 conduction bands. However, I find 0.74 eV with G0W0 (PBE value is 0.17 eV) and in the literature, G0W0 gap is found to be 0.3 eV. Experimental value is 0.33 eV. Why am I finding so large gap? Am I missing something in the calculations?