Total photoyield experiments are applied to characterize p-, intrinsic, and n-type diamond with hydrogen-terminated surfaces. On all hydrogen-terminated samples a photoelectron threshold energy of 4.4 eV is detected which is discussed in detail in this letter. We attribute this threshold to the energy gap between the valence-band maximum and the vacuum level, which is 1.1 eV below the conduction-band minimum, and generally referred to as ”negative electron affinity” (NEA). Hydrogen terminated p-type and intrinsic diamond show a rise of secondary photoyield in the excitation regime hν>5.47eV. However, this is not detected on n-type diamond. We ascribe this to the formation of an upward surface band bending in the vicinity of the n-type diamond surface which acts as an energy barrier for electrons.

A little addition of Cl to MAPbI 3 has been reported to improve the material stability as well as light harvesting and carrier conducting properties of organometal trihalide perovskites, the key component of perovskite solar cell (PSC). However, the mechanism of performance enhancement of PSC by Cl addition is still unclear. Here, we apply the efficient virtual crystal approximation method to revealing the effects of Cl addition on the structural, electronic, optical properties and material stability of MAPb(I 1-x Cl x ) 3 . Our ab initio calculations present that as the increase of Cl content cubic lattice constants and static dielectric constants decrease linearly, while band gaps and exciton binding energies increase quadratically. Moreover, we find the minimum of exciton binding energy at the Cl content of 7%, at which the chemical decomposition reaction changes coincidentally to be from exothermic to endothermic. Interactions among constituents of compound and electronic charge transferring during formation are carefully discussed. This reveals new prospects for understanding and designing of stable, high efficiency PSCs.

The cointercalation of sodium with the solvent organic molecule into graphite can resolve difficulty of forming the stage-I Na-graphite intercalation compound, which is a predominant anode of Na-ion battery. To clarify the mechanism of such cointercalation, we investigate the atomistic structure, energetics, electrochemical properties, ion and electron conductance, and charge transferring upon de/intercalation of the solvated Na-diglyme ion into graphite with ab initio calculations. It is found that the Na(digl) 2 C n compound has the negatively lowest intercalation energy at n ≈ 21, the solvated Na(digl) 2 ion diffuses fast in the interlayer space, and their electronic conductance can be enhanced compared to graphite. The calculations reveal that the diglyme molecules as well as Na atom donates electrons to the graphene layer, resulting in the formation of ionic bonding between the graphene layer and the moiety of diglyme molecule. This work will contribute to the development of innovative anode materials for alkali-ion battery applications.

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Recent experimental reports on in-plane proton conduction in reduced graphene oxide (rGO) films open a new way for the design of proton exchange membrane essential in fuel cells and chemical filters. At humidity condition, water molecules attached on the rGO sheet are expected to play a critical role, but theoretical works for such phenomena have been scarcely found in the literature. In this study, we investigate the proton migration on water-adsorbed monolayer and bilayer rGO sheets using first-principles calculations in order to reveal the mechanism. We devise a series of models for the water-adsorbed rGO films as systematically varying the reduction degree and water content, and optimize their atomic structures in reasonable agreement with the experiment, using a density functional that accounts for van der Waals correction. Upon suggesting two different transport mechanisms, epoxy-mediated and water-mediated hoppings, we determine the kinetic activation barriers for these in-plane proton transports on the rGO sheets.Our calculations indicate that the water-mediated transport is more likely to occur due to its much lower activation energy than the epoxy-mediated one and reveal new prospects for developing efficient solid proton conductors. *