Related papers: Defect physics in complex energy materials
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Research on conjugated polymers for thermoelectric applications has made tremendous progress in recent years, which is accompanied by surging interest in molecular doping as a means to achieve the high electrical conductivities that are…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
Shining light on a mixed ionic-electronic conductor induces variations in both its electronic and ionic behaviors. While optoelectronic processes in semiconductors with negligible ionic conductivities are well understood, the role of mobile…
This work explores the unique character of strongly correlated systems, specifically Mott-insulators, in the context of battery electrode materials. The study investigates the correlation between the proposed chemical potential evolution…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The proposal of using the field-effect for doping organic crystals has raised enormous interest. To assess the feasibility of such an approach, we investigate the effect of a strong electric field on the electronic structure of C60…
Lead-halide perovskites (LHPs) have shot to prominence as efficient energy conversion materials that can be processed using cost-effective fabrication methods. A widely-quoted reason for their exceptional performance is their ability to…
The electrochemical doping transformation in organic semiconductor devices is studied in application to light-emitting cells. It is shown that the device performance can be significantly improved by utilizing new fundamental properties of…
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
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…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
Cubic boron arsenide (BAs) stands out as a promising material for advanced electronics, thanks to its exceptional thermal conductivity and ambipolar mobility. However, effective control of p- and n-type doping in BAs poses a significant…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Defects are generally regarded to have negative impacts on carrier recombination, charge-transport and ion migration in materials, which thus lower the efficiency, speed and stability of optoelectronic devices. Meanwhile, lots of efforts…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
We report first-principles density-functional theory studies of native point defects and defect complexes in olivine-type LiFePO4, a promising candidate for rechargeable Li-ion battery electrodes. The defects are characterized by their…
Physical foundations of adiabatic and nonadiabatic electronics of materials are considered in this article. It is shown the limitation of adiabatic approach to electronics of materials. It is shown that nonadiabatic physical properties of…