Study of a Lead-Free Perovskite Solar Cell Using CZTS as HTL to Achieve a 20% PCE by SCAPS-1D Simulation.

In this paper, a n-i-p planar heterojunction simulation of Sn-based iodide perovskite solar cell (PSC) is proposed. The solar cell structure consists of a Fluorine-doped tin oxide (FTO) substrate on which titanium oxide (TiO2) is placed; this material will act as an electron transporting layer (ETL); then, we have the tin perovskite CH3NH3SnI3 (MASnI3) which is the absorber layer and next a copper zinc and tin sulfide (CZTS) that will have the function of a hole transporting layer (HTL). This material is used due to its simple synthesis process and band tuning, in addition to presenting good electrical properties and stability; it is also a low-cost and non-toxic inorganic material. Finally, gold (Au) is placed as a back contact. The lead-free perovskite solar cell was simulated using a Solar Cell Capacitance Simulator (SCAPS-1D). The simulations were performed under AM 1.5G light illumination and focused on getting the best efficiency of the solar cell proposed. The thickness of MASnI3 and CZTS, band gap of CZTS, operating temperature in the range between 250 K and 350 K, acceptor concentration and defect density of absorber layer were the parameters optimized in the solar cell device. The simulation results indicate that absorber thicknesses of 500 nm and 300 nm for CZTS are appropriate for the solar cell. Further, when optimum values of the acceptor density (NA) and defect density (Nt), 1016 cm-3 and 1014 cm-3, respectively, were used, the best electrical values were obtained: Jsc of 31.66 mA/cm2, Voc of 0.96 V, FF of 67% and PCE of 20.28%. Due to the enhanced performance parameters, the structure of the device could be used in applications for a solar energy harvesting system.

Compositional and optical properties of SiO x films and (SiO x /SiO y ) junctions deposited by HFCVD.

In this work, non-stoichiometric silicon oxide (SiO x ) films and (SiO x /SiO y ) junctions, as-grown and after further annealing, are characterized by different techniques. The SiO x films and (SiO x /SiO y ) junctions are obtained by hot filament chemical vapor deposition technique in the range of temperatures from 900°C to 1,150°C. Transmittance spectra of the SiO x films showed a wavelength shift of the absorption edge thus indicating an increase in the optical energy band gap, when the growth temperature decreases; a similar behavior is observed in the (SiO x /SiO y ) structures, which in turn indicates a decrease in the Si excess, as Fourier transform infrared spectroscopy (FTIR) reveals, so that, the film and junction composition changes with the growth temperature. The analysis of the photoluminescence (PL) results using the quantum confinement model suggests the presence of silicon nanocrystal (Si-nc) embedded in a SiO x matrix. For the case of the as-grown SiO x films, the absorption and emission properties are correlated with quantum effects in Si-nc and defects. For the case of the as-grown (SiO x /SiO y ) junctions, only the emission mechanism related to some kinds of defects was considered, but silicon nanocrystal embedded in a SiO x matrix is present. After thermal annealing, a phase separation into Si and SiO2 occurs, as the FTIR spectra illustrates, which has repercussions in the absorption and emission properties of the films and junctions, as shown by the change in the A and B band positions on the PL spectra. These results lead to good possibilities for proposed novel applications in optoelectronic devices. PACS: 61.05.-a; 68.37.Og; 61.05.cp; 78.55.-m; 68.37.Ps; 81.15.Gh.

Evaluation of optical and electronic properties of silicon nano-agglomerates embedded in SRO: applying density functional theory.

In systems in atomic scale and nanoscale such as clusters or agglomerates constituted by particles from a few to less than 100 atoms, quantum confinement effects are very important. Their optical and electronic properties are often dependent on the size of the systems and the way in which the atoms in these clusters are bonded. Generally, these nanostructures display optical and electronic properties significantly different to those found in corresponding bulk materials. Silicon agglomerates embedded in silicon rich oxide (SRO) films have optical properties, which have been reported to be directly dependent on silicon nanocrystal size. Furthermore, the room temperature photoluminescence (PL) of SRO has repeatedly generated a huge interest due to its possible applications in optoelectronic devices. However, a plausible emission mechanism has not been widely accepted in the scientific community. In this work, we present a short review about the experimental results on silicon nanoclusters in SRO considering different techniques of growth. We focus mainly on their size, Raman spectra, and photoluminescence spectra. With this as background, we employed the density functional theory with a functional B3LYP and a basis set 6-31G* to calculate the optical and electronic properties of clusters of silicon (constituted by 15 to 20 silicon atoms). With the theoretical calculation of the structural and optical properties of silicon clusters, it is possible to evaluate the contribution of silicon agglomerates in the luminescent emission mechanism, experimentally found in thin SRO films.