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In this work is comprising of simulation results of amorphous Si (a-Si) solar cell, in which ITO was used as an anti-reflection coating (ARC). The thickness of ITO was optimized (65 nm) to achieve better performance for spectral region of…
Despite ongoing efforts aimed at increasing energy density in all-solid-state-batteries, the optimal composite cathode morphology, which requires minimal volume change, small void development, and good interfacial contact, remains a…
The growing demand for efficient energy storage has driven the search for advanced anode materials for lithium- and sodium-ion batteries (LIBs and SIBs). In this context, we report the application of HOP-graphene (a 5-6-8-membered 2D carbon…
Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other…
Oxidative decomposition of organic-solvent-based liquid electrolytes at cathode material interfaces has been identified as a main reason for rapid capacity fade in high-voltage lithium ion batteries. The evolution of "cathode electrolyte…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
This paper investigates the environmental impact of Li-Ion batteries by quantifying manufacturing-related emissions and analyzing how electricity mix and production scale affect emission intensity. To this end, we conduct a meta-analysis of…
We report that electricity can be generated from limitless thermal motion of ions by two dimensional (2D) surface of silicon wafer at room temperature. A typical silicon device, on which asymmetric electrodes with Au and Ag thin films were…
Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort, we conducted extensive first-principles density functional…
Photo-rechargeable (solar) battery can be considered as an energy harvesting cum storage system, where it can charge the conventional metal-ion battery using light instead of electricity, without having other parasitic reactions. Here we…
Bismuth has recently attracted interest in connection with Na-ion battery anodes due to its high volumetric capacity. It reacts with Na to form Na$_3$Bi which is a prototypical Dirac semimetal with a nontrivial electronic structure.…
In recent years, considerable efforts have been devoted to developing novel electron-selective materials for crystalline Si (c-Si) solar cells with the attempts to simplify the fabrication process and improve efficiency. In this study,…
The energy demands for the growing development of society need to be catered with alternative and green fuels like hydrogen energy for a lasting and sustainable culture. One essential component of the hydrogen economy is the efficiency of…
How surface chemistry influences reactions occurring thereupon has been a long-standing question of broad scientific and technological interest for centuries. Recently, it has re-emerged as a critical question in a subdiscipline of…
Battery-like supercapacitors feature high power and energy densities as well as long-term capacitance retention. The utilized capacitor electrodes are thus better to have large surface areas, high conductivity, high stability, and…
Silicon carbide (SiC) is a promising platform for scalable quantum technologies owing to its well-established, wafer-scale industrial processing. SiC also hosts a variety of optically active color centres including the nitrogen vacancy…
This paper focuses on the performance of the storage of Li and the stability of the hybrid structure of different lattice planes of the silicon clusters and graphene by the first-principle theory. In this paper, we calculate the binding…