This study investigates the formation energies, electronic structures, and optical properties of pure and Si-doped ZnO using density functional theory and the Hubbard U (DFT + U_d + U_p) method. The difference in lattice constants between calculated results and experimental measurements is within 1%, and the calculated band gap of pure ZnO is in excellent agreement with experimental values. This study considers three possible Si-doped ZnO structures including the substitution of Si for Zn (Si_s(Zn)), interstitial Si in an octahedron (Si_i(oct)), and interstitial Si in a tetrahedron (Si_i(tet)). Results show that the formation energy of Si_s(Zn) defects is the lowest, indicating that Si_s(Zn) defects are formed more easily than Si_i(oct) and Si_i(tet). All three of the Si defect models exhibited n-type conductive characteristics, and except for the Si_i(oct) mode the optical band gap expanded beyond that of pure ZnO. In both the Si_i(oct) and Si_i(tet) models, a heavier effective mass decreased carrier mobility, and deeper donor states significantly decreased transmittance. Therefore, the existence of interestitial Si atoms was bad for the electric and optical properties of ZnO.

In this study, we reported the synthesis of the two-dimensional (2D) nanocomposite of molybdenum disulfide and nitrogen-doped graphene oxide (MoS2/nGO) as a platinum-free counter electrode (CE) for dye-sensitized solar cells (DSSCs). X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM), and Raman spectroscopy were used to examine the characteristics of the 2D nanocomposite of MoS2/nGO. The cyclic voltammetry (CV), electrochemical impedance spectra (EIS), and the Tafel polarization measurements were carried out to examine the electrocatalytic abilities. XPS and Raman results showed the 2D behaviors of the prepared nanomaterials. HRTEM micrographs showed the direct evidence of the 2D nanocomposite of MoS2/nGO. The results of electrocatalytic examinations indicated the MoS2/nGO owning the low charge transfer resistance, high electrocatalytic activity, and fast reaction kinetics for the reduction of triiodide to iodide on the electrolyte–electrode interface. The 2D nanocomposite of MoS2/nGO combined the advantages of the high specific surface of nGO and the plenty edge sites of MoS2 and showed the promoted properties different from those of their individual constituents to create a new outstanding property. The DSSC with MoS2/nGO nanocomposite CE showed a photovoltaic conversion efficiency (PCE) of 5.95 % under an illumination of AM 1.5 (100 mW/cm2), which was up to 92.2 % of the DSSC with the conventional platinum (Pt) CE (PCE = 6.43 %). These results reveal the potential of the MoS2/nGO nanocomposite in the use of low-cost, scalable, and efficient Pt-free CEs for DSSCs.

A two-dimensional nanostructure of molybdenum disulfide (MoS2) thin film exposed layered nanosheet was prepared by a low-temperature thermally reduced (TR) method on a fluorine-doped tin oxide (FTO) glass substrate as a platinum (Pt)-free and highly electrocatalytic counter electrode (CE) for dye-sensitized solar cells (DSSCs). Thermogravimetric analysis (TGA) results show that the MoS2 sulfidization temperature was approximately 300 °C. X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM), and X-ray diffraction (XRD) indicate that the stoichiometry and crystallization of MoS2 were more complete at higher temperatures; however, these temperatures reduce the number of edge-plane active sites in the short-range-order nanostructure. Accordingly, the DSSCs with 300 °C annealed TR-MoS2 CE exhibited an excellent photovoltaic conversion efficiency (PCE) of 6.351 %, up to 91.7 % of which is obtained using the conventional TD-Pt CE (PCE = 6.929 %). The temperature of thermal reaction and the molar ratio of reaction precursors were found to significantly influence the resulting stoichiometry and crystallization of MoS2 nanosheets, thus affecting DSSCs’ performance.

Using density functional theory and the Hubbard U method, we investigated the geometric structure, electronic structure, and optical property of Al/Ga-codoped ZnO. A 3 × 3 × 3 ZnO supercell was used to construct Al- and Ga-monodoped ZnO structures and Al/Ga-codoped ZnO (AGZO) structures. All three structures showed n-type conduction, and the optical band gaps were larger than that of pure ZnO. For a given impurity concentration, Ga impurities contribute more free carriers than Al impurities in AGZO. However, the presence of Al impurities improves the transmittance. These results can theoretically explain the factors that influence the electrical and optical properties.