Theoretical prediction of the electronic structure, optical properties and photocatalytic performance of type-I SiS/GeC and type-II SiS/ZnO heterostructures

Abstract

First-principles calculations were employed to investigate the electronic structure, optical properties and photocatalytic performance of novel SiS/GeC and SiS/ZnO heterostructures.

Overall Spontaneous Water Splitting for Calcium Bismuthate Ca(BiO2)2: Flexible-Electronic-Controlled Band Edge Position and Adsorption-Site-Modulated Bond Strength

“…In contrast to the oxidation reaction, the first step of the hydrogen evolution half reaction is downhill, indicating that the Ca(BiO 2 ) 2 monolayer undergoes self-exothermic reaction during the process of combining a proton and an electron to form H* without requiring external energy input. This is similar to the free energy curves generated by hydrogen evolution reactions for the SiS/ZnO heterojunction, 72 MXene, and MXene derivatives 73 and at different reaction sites on the WS 2 /Co 9 S 8 heterojunction. 74 However, the reduction of H 2 from the intermediate state H* in the second step is impeded by a high barrier of 1.84 and 2.26 eV in an acidic (pH 0, black lines) and neutral (pH 7, blue lines) dark environment (light off), resulting in photogenerated holes generating only a potential of 0.48 V even when the Ca(BiO 2 ) 2 monolayer at pH 0 is exposed to light (light on), requiring an additional absorption of 1.85 eV (red lines).…”

FRET mechanism to enhance the quantum yield of the PCz/gC3N4 nanocomposite, an emissive material for OLED applications

“…[3][4][5] Currently, conducting polymers, such as PEDOT:PSS, polyaniline (PANI), polythiophene, and polycarbazole (PCz), have been extensively used in organic optoelectronic devices and supercapacitor applications. [6][7][8] To enhance the optical, electrical, and thermal properties of undoped organic materials by doping and compositing, inorganic semiconducting materials, such as zinc oxide (ZnO), 9 zirconium oxide (ZrO 2 ), 10 tin oxide (SnO 2 ), 11 cadmium sulfate (CdS) 12 and molybdenum disulfate (MoS 2 ) 13 and zinc sulfate (ZnS), are extensively used. 14 Similar to LEDs, electroluminescence is the working principle of OLEDs.…”