相关论文: Design of battery materials via defects and doping

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic…

A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…

Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…

Defect engineering using self-doping or creating vacancies in polycrystalline oxide based materials has profound influence on optical absorption, UV photo detection, and electrical switching. However, defects induced semiconducting oxide…

Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with impurities has been shown to be an effective way to optimize their electrochemical properties. Here, we report a detailed first-principles study of layered oxides…

Disorder-driven degradation phenomena, such as structural phase transformations and surface reconstructions, can significantly reduce the lifetime of Li-ion batteries, especially those with nickel-rich layered-oxide cathodes. We develop a…

This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…

Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…

Future development of the modern nanoelectronics and its flagships internet of things and artificial intelligence as well as many related applications is largely associated with memristive elements. This technology offers a broad spectrum…

With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…

Intercalation materials are promising candidates for reversible energy storage and are, for example, used as lithium-battery electrodes, hydrogen-storage compounds, and electrochromic materials. An important issue preventing the more…

Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…

New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…

Doping mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the enabling step in the electronic and optoelectronic revolutions. The recent emergence of a class of "Quantum Materials", where uniquely quantum…

The exceptional electrochemical performance of lithium-ion batteries has spurred considerable interest in advanced battery technologies, particularly those utilizing ternary nickel-cobalt-manganese (NCM) cathode materials, which are…

In the race to reduce global CO2 emissions and achieve net-zero, chemomechanics must play a critical role in the technological development of current and next-generation batteries to improve their energy storage capabilities and their…

To be practical, semiconductors need to be doped. Sometimes, to nearly degenerate levels, e.g. in applications such as thermoelectric, transparent electronics or power electronics. However, many materials with finite band gaps are not…

Fuel cells, batteries, thermochemical and other energy conversion devices involve the transport of a number of (electro-)chemical species through distinct materials so that they can meet and react at specified multi-material interfaces.…