相关论文: Tailoring Native Defects in LiFePO4: Insights from…

We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…

We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…

We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…

The paper provides a comprehensive battery storage modelling approach, which accounts for operation- and degradation-aware characteristics, i.e., variable efficiency, internal resistance growth, and capacity fade. Based on the available…

Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…

Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…

We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…

The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

In this paper, a novel electrochemical model for LiFePO$_4$ battery cells that accounts for the positive particle lithium intercalation and deintercalation dynamics is proposed. Starting from the enhanced single particle model, mass…

Motivated by the need to understand the role of internal interfaces in Li migration occurring in Li-ion batteries, a first principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated…

Li-ion rechargeable batteries have enabled the wireless revolution transforming global communication. Future challenges, however, demands distributed energy supply at a level that is not feasible with the current energy-storage technology.…

This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…

LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x…

Bi2O2Se is an emerging semiconducting, air-stable layered material (Nat. Nanotechnol. 2017, 12, 530; Nano Lett. 2017, 17, 3021), potentially exceeding MoS2 and phosphorene in electron mobility and rivalling typical Van der Waals stacked…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

LiFePO4-based cathodes suffer from various degradation mechanisms which influences the battery performance. In this paper morphological and structural degradation phenomena in laboratory cathodes made of LiFePO4 (LFP) mixed with carbon…

The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under the first-principles calculations. It belongs to a large…

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…

A theoretical investigation of the effects of elastic coherency on the thermodynamics, kinetics, and morphology of intercalation in single LiFePO4 nanoparticles yields new insights into this important battery material. Anisotropic elastic…