A Contact Energy Function Considering Residue Hydrophobic Environment and Its Application in Protein Fold Recognition

The three-dimensional （3D） structure prediction of proteins ：is an important task in bioinformatics. Finding energy functions that can better represent residue-residue and residue-solvent interactions is a crucial way to improve the prediction accu- racy. The widely used contact energy functions mostly only consider the contact frequency between different types of residues; however, we find that the contact frequency also relates to the residue hydrophobic environment. Accordingly, we present an improved contact energy function to integrate the two factors, which can reflect the influence of hydrophobic interaction on the stabilization of protein 3D structure more effectively. Furthermore, a fold recognition （threading） approach based on this energy function is developed. The testing results obtained with 20 randomly selected proteins demonstrate that, compared with common contact energy functions, the proposed energy function can improve the accuracy of the fold template prediction from 20% to 50%, and can also improve the accuracy of the sequence-template alignment from 35% to 65%.

Development of electron and hole selective contact materials for perovskite solar cells

Nowadays,both n-i-p and p-i-n perovskite solar cells（PSCs） device structures are reported to give high performance with photo conversion efficiencies（PCEs） above 20%.The efficiency of the PSCs is fundementally determined by the charge selective contact materials.Hence,by introducing proper contact materials with good charge selectivity,one could potentially reduce interfacial charge recombination as well as increase device performance.In the past few years,copious charge selective contact materials have been proposed.Significant improvements in the corresponding devices were observed and the reported PCEs were close to that of classic Spiro-OMeTAD.This mini-review summarizes the state-of-the-art progress of typical electron/hole selective contact materials for efficient perovskite solar cells and an outlook to their development is made.

Wettability and Surface Free Energy Analyses of Monolayer Graphene

Recently Rafiee et al. experimentally demonstrated the wetting transparency of graphene, but there is still no comprehensive theoretical explanation of this physical phenomenon. Since surface free energy is one of the most important parameters characterizing material surfaces and is closely related to the wetting behavior, the surface free energy of suspended monolayer graphene is analyzed based on its microscopic formation mechanism. The surface free energy of suspended monolayer graphene is shown to be zero, which suggests its super-hydrophobicity. Neumann's equation of state is applied to further illustrate the contact angle, θ, of any liquid droplet on a suspended monolayer graphene is 180 o. This indicates that the van der Waals(vd W) interactions between the monolayer graphene and any liquid droplet are negligible; thus the monolayer graphene coatings exhibit wetting transparency to the underlying substrate. Moreover, molecular dynamics(MD) simulations are employed to further confirm the wetting transparency of graphene in comparison with experimental results of Rafiee et al. These findings provide a fundamental picture of wetting on ideal single atomic layer materials, including monolayer graphene. Thus, these results provide a useful guide for the design and manufacture of biomaterials, medical instruments, and renewable energy devices with monolayer graphene layers.

Electrical transport and current properties of rare-earth dysprosium Schottky electrode on p-type GaN at various annealing temperatures

The electrical and current transport properties of rapidly annealed Dy/p-GaN SBD are probed by I-V and C-V techniques. The estimated barrier heights（BH） of as-deposited and 200 ℃ annealed SBDs are 0.80 eV（I-V）/0.93 eV（C-V） and 0.87 eV（I-V）/1.03 eV（C-V）. However, the BH rises to 0.99 eV（I-V）/1.18 eV（C-V）and then slightly deceases to 0.92 eV（I-V）/1.03 eV（C-V） after annealing at 300 ℃ and 400 ℃. The utmost BH is attained after annealing at 300 ℃ and thus the optimum annealing for SBD is 300 ℃. By applying Cheung＇s functions, the series resistance of the SBD is estimated. The BHs estimated by I-V, Cheung＇s and ΨS-V plot are closely matched; hence the techniques used here are consistency and validity. The interface state density of the as-deposited and annealed contacts are calculated and we found that the NSS decreases up to 300 ℃ annealing and then slightly increases after annealing at 400 ℃. Analysis indicates that ohmic and space charge limited conduction mechanisms are found at low and higher voltages in forward-bias irrespective of annealing temperatures. Our experimental results demonstrate that the Poole-Frenkel emission is leading under the reverse bias of Dy/p-GaN SBD at all annealing temperatures.