Lithium ion batteries are among the most used rechargeable batteries in the world. Carbon nanostructures including carbon nanotubes (CNTs) are considered as important electrode materials for this kind of batteries. Therefore improving the performance of these carbon based electrodes in Lithium ion batteries is an important issue and attracts much attention in the battery community. In this manu...

Passive grain boundaries (GBs) are essential for polycrystalline solar cells to reach high efficiency. However, the GBs in Cu2ZnSn(S,Se)4 have less favorable defect chemistry compared to CuInGaSe2. Here, using scanning probe microscopy we show that lithium doping of Cu2ZnSn(S,Se)4 changes the polarity of the electric field at the GB such that minority carrier electrons are repelled from the GB....

Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy, e.g. the bond-valence (BV) method and the density functional theory (DFT), a high-throughput design and optimization scheme is proposed for searching fast lithium ion...

The lack of p-type lithium niobate limits it serving as an active material. A series of Mo-doped and pure congruent lithium niobate crystals were grown by Czochralski method under different polarization conditions. Their dominant carrier species were characterized by holographic experiment. The results showed dominant charge carrier species may be changed from electrons to holes when lithium ni...

Systematic first-principles calculations were performed to investigate the adsorption and diffusion of Li on different graphene layers with B/N-doping and/or C-vacancy, so as to understand why doping heteroatoms in graphene anode could significantly improve the performance of lithium-ion batteries. We found that the formation of single or double carbon vacancies in graphene are critical for the...

We study the temperature-dependent molecular dynamics, ion conduction and phase behavior of plastic-crystal electrolytes based on the succinonitrile molecule. We employ calorimetry and dielectric spectroscopy to probe binary mixtures of succinonitrile with glutaronitrile or acetonitrile, and analyze also the effect of dissolving lithium salts in these systems. The glutaronitrile-succinonitrile ...

Single crystals of pure and Li doped L-citrulline oxalate (LCO) crystals are grown successfully by slow evaporation technique. The effect of lithium doping on crystal properties has been studied. The samples are characterized by X-ray powder diffraction, TGA, FTIR, Raman and UV-Vis spectroscopic techniques. The presence of lithium in Li doped LCO crystals is estimated using AES. The thermal sta...

We have studied by NMR, magnetometry and x-ray diiraction several lithium doped fullerides Li x C 60. We have found that the stoichiometry x=12 represents the minimum Li doping for a phase whose structure is strikingly similar to that of pristine C 60 and it extends to much larger Li doping levels x. We have followed the temperature dependence of the structure of the x = 12 phase. It is fcc at ...

A molecular-level understanding of why the addition of lithium salts to Organic Ionic Plastic Crystals (OIPCs) produces excellent ionic conductivity is described for the first time. These materials are promising electrolytes for safe, robust lithium batteries, and have been experimentally characterised in some detail. Here, molecular dynamics simulations demonstrate the effects of lithium ion d...

In this work we report on the evolution of the structure of two model ionic liquid families, N-alkyl-N-methylpyrrolidinium (Pyr1n-TFSI) and 1-alkyl-3-methylimidazolium (CnMIm-TFSI) (n = 3, 4, 6 and 8) both containing the bis(trifluoromethanesulfonyl)imide (TFSI) anion, upon the addition of LiTFSI using small angle X-ray scattering (SAXS). The introduction of a lithium salt (Li-salt) tunes the i...