Fig. 3: Charge transfer and evolution of a resonant dopant band with sulfur doping. | Nature Communications

Fig. 3: Charge transfer and evolution of a resonant dopant band with sulfur doping.

From: In-situ resonant band engineering of solution-processed semiconductors generates high performance n-type thermoelectric nano-inks

Fig. 3

a Illustration of the atomistic structure and (010) surface, of the hexagonal tellurium nanowire using density functional theory calculations. The supercell configuration and the charge-transfer effect for b physical adsorption and c chemical adsorption of equal amount of sulfur adatoms on tellurium along (010) surface. The blue isosurface represents injection of electrons, and red for stripping or withdrawal of electrons. For clarity, the iso-charge contours are only shown in the right halves of b and c. Plane-integrated charge transfer along the surface normal direction is shown for both cases and is plotted with the same scale, so that they are quantitatively comparable. d, e Calculatedsurface density of states using density functional theory (DFT) for tellurium (p-type) and sulfur-doped tellurium (n-type) with CB and VB referring to the conduction and valence bands of bulk tellurium, respectively. The dotted black line denotes the edge of the CB. A new dopant band (shaded ellipse) emerges close to the conduction band edge for the sulfur-doped tellurium.

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