Fig. 4: DFT calculation of the Bi2S3/Ti3C2F2 and Bi2S3/Ti3C2O2 structure. | Nature Communications

Fig. 4: DFT calculation of the Bi2S3/Ti3C2F2 and Bi2S3/Ti3C2O2 structure.

From: Interfacial engineering of Bi2S3/Ti3C2Tx MXene based on work function for rapid photo-excited bacteria-killing

Fig. 4

a, b Electrostatic potential along z axis of Bi2S3/Ti3C2F2 (a) and Bi2S3/Ti3C2O2 (b) interface. The red dashed lines denote vacuum level (Evac), the gray lines represent Fermi level (EF). c, d The differential charge density of Bi2S3/Ti3C2F2 (c) and Bi2S3/Ti3C2O2 (d) interface. Pink and yellow colors denote electron excess and deficiency area, respectively. e, f Electronic band gap structure of Bi2S3/Ti3C2F2 and Bi2S3/Ti3C2O2. Blue-gray colors denote contributions from the bulk part of the Ti3C2F2 (e) and Ti3C2O2 (f). The darkness of this color is determined by the degree of contribution. g Schematic diagram for photodynamic and photothermal mechanism between Ti3C2Tx and Bi2S3. Source data are provided as a Source Data file.

Back to article page