Fig. 1 | npj Computational Materials

Fig. 1

From: Empirical modeling of dopability in diamond-like semiconductors

Fig. 1

a Defect diagram schematic showing native defects, including an acceptor defect (black line) and two possible variations of a native donor defect (red and green lines). The intersection at the valence band maximum (VBM) of the native donor defect gives the p-type dopability window (Wn,d). The achievable thermodynamic limit of the Fermi level (EF,lim) is set by the charge (which determines slope) of the native donor defect and the conduction band minimum (CBM) defect energy (native donor energy or En,d). b Defect diagram schematic showing the effect of extrinsic dopants (dashed colored lines), given native acceptor and donor defects (solid black lines). The Fermi level will be near the intersection of the lowest energy donor and acceptor defects. The red extrinsic acceptor is a poor dopant as it does not significantly lower EF. A good p-type dopant is one where the extrinsic acceptor energy (Ee,a) is less than or equal to Wn,d (Wn,d − Ee,a ≥ 0), allowing high p-type carrier concentration

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