Fig. 2: NH3 adsorption density on bilayer MoS2 and resultant carrier concentrations of MoS2 under varying NH3 concentrations.
From: Accurate first-principles simulation for the response of 2D chemiresistive gas sensors
a The Morse potential type of interaction strength between the single NH3 molecule and 4 × 4 bilayer MoS2 surface with respect to the distance which defined as the height difference between the mass center of NH3 and top S layer of MoS2. The inset figure shows the most stable adsorption configuration among all possible configurations listed in Supplementary Fig. 6. The H, N, S, and Mo atoms are shown as white, blue, yellow, and green balls, respectively. b The NH3 adsorption density on bilayer MoS2 under different NH3 concentrations. c The illustrative representation of the Fermi level shift induced by NH3 adsorption on the bilayer MoS2. d The comparison between the carrier concentrations calculated by theoretical method and the corresponding interpolated values. e The carrier concentrations of bilayer MoS2 under different NH3 concentrations calculated by charge-transfer-based (CTB) method (orange points, see detail in Supplementary Note 7) and our method (blue points), respectively.
