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In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Hybridisation is a powerful strategy towards the next generation of multifunctional materials for environmental and sustainable energy applications. Here, we report a new inorganic nanocarbon hybrid material prepared with atomically…
We have investigated the lithium capacity of the 2H phase of niobium sulphide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in…
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions of excess energy and molecular quadrupole moments to the…
Organic-inorganic halide perovskites recently have emerged as a promising material for highly effective light-emitting diodes (LEDs) and solar cells (SCs). Despite efficiencies of both perovskite SCs and LEDs are already among the best, the…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
Recently, van der Waals heterostructure has attracted interest both theoretically and experimentally for their potential applications in photoelectronic devices, photovoltaic devices, plasmonic devices and photocatalysis. Inspired by this,…
Accurate modeling of charge transport and both thermal and luminescent radiation is crucial to the understanding and design of radiative thermal energy converters. Charge carrier dynamics in semiconductors are well-described by the…
A key notion defining the progress of the emergent fields of modern electronics, renewable energy, and smart systems is charge storage, which is primarily embodied in various battery chemistries and systems. In addition to the charge…
The efficiency of solution-processed colloidal quantum dot (QD) based solar cells is limited by poor charge transport in the active layer of the device, which originates from multiple trapping sites provided by QD surface defects. We apply…
A new nanofibrous material, consisting of a conductive carbon core and an external layer made of vanadium oxide, has been studied as a cathode for aluminium-ion batteries. The material enables a mixed-ion intercalation mechanism, resulting…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
The improvement of Li-ion battery performance requires development of models that capture the essential physics and chemistry in Li-ion battery electrode materials. In this paper a novel electrochemical phase-field model is presented that…
Modern energy applications, especially electric vehicles, demand high energy batteries. However, despite decades of intensive efforts, the highest energy density and commercially viable batteries are still based on LiCoO2, the very first…
Organic/inorganic hybrid systems offer great potential for novel solar cell design combining the tunability of organic chromophore absorption properties with high charge carrier mobilities of inorganic semiconductors. However, often such…
Cycling efficiency and rate capability of porous copper-coated, amorphous silicon thin-film negative electrodes are compared to equivalent silicon thin-film electrodes in lithium-ion batteries. The presence of a copper layer coated on the…
Solar driven photoelectrochemical water splitting (PEC-WS) using semiconductor photoelectrodes represents a promising approach for a sustainable and environmentally friendly production of renewable energy vectors and fuel sources, such as…
The total cross section for double ionization of lithiumlike ions by a high-energy photon is calculated in leading order of the nonrelativistic perturbation theory. The partial contributions due to simultaneous and sequential emissions of…