Fig. 5
From: Transparent conducting materials discovery using high-throughput computing
a (Left) Formation energy as a function of Fermi level EF (referenced to the VBM) for N subsitutional for O atoms in ZnO under Zn-rich conditions. The position of the (0, −) acceptor level is indicated. (Right) Configuration coordinate diagram indicating optical absorption energy for exchanging an electron with the CB. Reprinted from Lyons et al.,80 with the permission of AIP Publishing. b New transitions in highly doped TCMs. In the left panel, n-type TCMs, electronic transitions from the CB to higher energy states. In the right panel, p-type TCMs, electronic transitions from lower energy states to the VB. If the second band gap is large enough, the absorption edge can shift to blue wavelengths. Reprinted from Ha et al.,81 with the permission of AIP Publishing
