相关论文: A Semi-Empirical Descriptor for Open Circuit Volta…
The quest for high-efficiency heat-to-electricity conversion has been one of the major driving forces towards renewable energy production for the future. Efficient thermoelectric devices require high voltage generation from a temperature…
Microscopic biological systems operate far from equilibrium, are subject to strong fluctuations, and are composed of many coupled components with interactions varying in nature and strength. Researchers are actively investigating the…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
This paper presents synthesis methods and multifunctional properties of porous Co3O4 nanoplatelets and nanowires. Surprisingly, significantly superior Li-ion battery performance compared to other cathode materials is exhibited in the same…
A LiFe0.6Mn0.4PO4 (LFMP) cathode exploiting the olivine structure is herein synthesized and characterized in terms of structure, morphology, and electrochemical features in a lithium cell. The material shows reversibility of the…
Density functional calculations are carried out to understand and tailor the electrochemical profile diffusivity, band gap and open circuit voltage of transition metal doped olivine phosphate $LiFe_{1-x}M_{x}PO_{4}$ (M = V, Cr, Mn, Co and…
We report a charge based model to establish the analytical equation, describing the nature of capacitance-voltage ($C$-$V$) characteristics of organic solar cells under dark condition (or organic diodes) over a wide range of voltage,…
This paper presents the characterization of microwave passive components, including metal-oxide-metal (MoM) capacitors, transformers, and resonators, at deep cryogenic temperature (4.2 K). The variations in capacitance, inductance and…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Mo$_8$O$_{23}$ is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO$_{3-x}$, ranging from a wide gap insulator $(x=0)$ to a metal $(x=1)$. The large number of…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase…
The low-energy properties of transition metal oxides (TMOs) are governed by the electrons occupying strongly correlated $d$-orbitals that are hybridized with surrounding ligand oxygen $p$ orbitals to varying degrees. Their physics is thus…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Transition metal oxides (TMOs) and post-TMOs (PTMOs), when doped with Carbon, show non-volatile current-voltage (I-V) characteristics, which are both universal and repeatable. We have shown spectroscopic evidence of the introduction of…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…