Organic-inorganic halide perovskite-based thin film solar cells show excellent light-to-power conversion efficiency. The high performance for the devices requires the preparation of well-crystallized perovskite absorbers. In this paper, we used the postannealing process to treat the perovskite films under different solvent vapors and observed that the solvent vapors have a strong effect on the film growth. A model regarding the perovskite film growth was proposed as well. Intensive characterizations including scanning electron microscopy, electrochemical impedance spectroscopy, and admittance spectroscopy allowed us to attribute the improved performance to reduced recombination loss and defect density. Solar cell based on the DMSO-treated films delivered a power conversion efficiency of over 13% with negligible photocurrent hysteresis.

Methylammonium lead iodide perovskite, CH3NH3PbI3, has attracted particular attention because of its fast increase in efficiency as solid-state solar cells. We performed first-principles calculations with the nonlocal van der Waals (vdW) correlation to investigate the crystal structures and electronic and optical properties of CH3NH3PbI3. The calculated results show that the distribution of methylammonium ions, which further changes the vdW interaction and hydrogen bonds of organic and inorganic matrixes, plays a vital role in both the geometry stability and the electronic structure. The vdW correlation is critical to provide appropriate descriptions of the interaction between the organic and the inorganic parts. The phase transformation from orthorhombic to tetragonal phase causes the decrease of the band gap and the red shift of the optical absorption coefficient.

There is a great desire to develop the high-efficient anodes materials for Li batteries, which require not only large capacity but also high stability and mobility. In this work, the phosphorene/graphene heterostructure (P/G) was carefully explored based on first-principles calculations. The binding energy of Li on the pristine phosphorene is relatively weak (within 1.9 eV), whereas the phosphorene/graphene heterostructure (P/G) can greatly improve the binding energy (2.6 eV) without affecting the high mobility of Li within the layers. The electronic structures show that the large Li adsorption energy and fast diffusion ability of the P/G origin from the interfacial synergy effect. Interestingly, the P/G also displays ultrahigh stiffness (Cac = 350 N/m, Czz = 464 N/m), which can effectively avoid the distortion of the pristine phosphorene after the insertion of lithium. Thus, P/G can greatly enhance the cycle life of the battery. Owing to the high capacity, good conductivity, excellent Li mobility, and ultrahigh stiffness, P/G is a very promising anode material in Li-ion batteries (LIBs).

Methylammonium lead iodide perovskite, CH 3 NH 3 PbI 3 (MAPbI 3 ), has made great progress in its efficiency as used in solid-state solar cells during recent years. Meanwhile, the degradation of its performance in moisture has attracted great attentions, but the specific mechanismis not yet fully established. The water effects on the detailed structure and properties of the perovskite CH 3 NH 3 PbI 3 have been carefully explored based on first-principles calculations. The results reveals that the water adsorption energy on the CH 3 NH 3 PbI 3 (001) surface is about 0.30 eV, while the water can easily penetrate into the surface in the form of molecular state owing to the huge interspace of CH 3 NH 3 PbI 3 , which can further corrode down the whole structure gradually. More importantly, the deformation of the structure greatly affects the electronic structure, which decreases the optical absorption. Such work paves an important way to understand the initial degradation progress of the perovskite structure under the humidity condition, which should help to optimize the structure to prevent the penetration of water in the system. The conversion of solar energy into electricity has attracted great attentions because of the increasing energy demands of future generations without negatively impacting the global environment. 1-2 On the other hand, dye-sensitized solar cells (DSCs) based on nanocrystalline metal oxides like TiO 2 3-4 are a promising photovoltaic device for a renewable energy source. In recent years, new organic-inorganic hybrid perovskite compounds (MAPbX 3 , X=halogen; MA=CH 3 NH 3 ) 5-11 have been used as light harvesters for solid-state DSCs. These MAPbX 3 compounds stand out for their low cost, wide light absorption, ferroelectric properties and high efficiency. 12-18 In fact, since the first reported perovskite solar cell with power conversion efficiency (PCE) of 3.81% by Kojima and co-workers in 2009, 19 the amazing growth rate of PCE about these perovskite materials has been made in the following years. In 2011, Park et al. fabricated MAPbI 3 perovskite solar cells with PCE of 6.54%. 20 Then Kim et al. achieved a PCE of up to 9.7% based on spiro-MeOTAD as hole transport materials in 2012. 21 In 2013, Noh et al. demonstrated highly efficient solar cells of a PCE of 12.3% as a result of tunable composition for MAPb(I 1-x Br x ) 3 . 22 In 2014, Grätzel and co-workers reported an efficiency of 17.01% by controlling the size of MAPbI 3 cuboids during their growth. 23 Up to now, the PCE of perovskite-based solar cells reaches to nearly 20%. 7 Although the methylammonium lead iodide MAPbI 3 perovskite shows an outstanding performance and tantalizing prospect in solar cells, there are deficiencies needed to overcome at the same time. One vital problems is that MAPbI 3 perovskite films are extremely sensitive to moisture in air. 7-8, 24-27 Many experiments have demonstrated that the effect of moisture on MAPbI 3 plays a crucial role in the performance of perovskite solar cells. 22, 28-30 In spite of various...

No abstract