Explanipedia

First-principles modeling of PVdF on oxidized silicon surface for next-generation Li-ion anodes Open

Mostafa Salimi, Rita Magri, Rita Maji, Elena Degoli · 2025

First-Principles Modeling of Pvdf on Oxidized Silicon Surface for Next-Generation Li-Ion Anodes Open

Mostafa Salimi, Rita Magri, Rita Maji, Elena Degoli · 2025

First-Principles Modeling of Pvdf on Oxidized Silicon Surface for Next-Generation Li-Ion Anodes Open

Mostafa Salimi, Rita Magri, Rita Maji, Elena Degoli · 2025

Defects in polysilicon channel: Insight from first principles and multi-scale modelling Open

Rita Maji, Tommaso Rollo, Shruba Gangopadhyay, Eleonora Luppi, Elena Degoli , et al. · 2024

With increasing demand for essential components in the field of electronic devices, enabling advancements in display technology, flexible electronics, and various industrial applications, thin-film transistors (TFTs) are significant. Their…

Insights into the stability and reactivity of lithiated Si-binder interfaces for next generation lithium-ion batteries Open

Rita Maji, Michele A. Salvador, Alice Ruini, Rita Magri, Ömer Suat Taşkın , et al. · 2024

Defects in Polysilicon Channel: Insight from First Principles and Multi- Scale Modelling Open

Rita Maji, Tommaso Rollo, Shruba Gangopadhyay, E. Luppi, Elena Degoli , et al. · 2024

Insights into the Stability and Reactivity of Lithiated Si-Binder Interfaces for Next Generation Lithium-Ion Batteries Open

Rita Maji, Michele A. Salvador, Rita Magri, Alice Ruini, Elena Degoli · 2024

Structural and Dynamic Characterization of Li–Ionic Liquid Electrolyte Solutions for Application in Li-Ion Batteries: A Molecular Dynamics Approach Open

Michele A. Salvador, Rita Maji, Francesco Rossella, Elena Degoli, Alice Ruini , et al. · 2023

Pyrrolidinium-based (Pyr) ionic liquids (ILs) have been proposed as electrolyte components in lithium-ion batteries (LiBs), mainly due to their higher electrochemical stability and wider electrochemical window. Since they are not naturally…

A first-principles study of self-healing binders for next-generation Si-based lithium-ion batteries Open

Rita Maji, Michele A. Salvador, Alice Ruini, Rita Magri, Elena Degoli · 2023

Insights into device and material origins and physical mechanisms behind cross temperature in 3D NAND Open

Milan Pešić, Bastien Beltrando, Tommaso Rollo, Cristian Zambelli, Andrea Padovani , et al. · 2023

Continuation of the scaling and increase of the storage density of the 3D NAND requires minimization and control of variability sources. Among the various reliability challenges, cross-temperature phenomena are considered as one of the rel…

Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids Open

Rita Maji, Elena Degoli, Mònica Calatayud, Valérie Vëniard, E. Luppi · 2022

The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is becomi…

Ab initio nonlinear optics in solids: linear electro-optic effect and electric-field induced second-harmonic generation Open

Lucie Prussel, Rita Maji, Elena Degoli, Eleonora Luppi, Valérie Vëniard · 2022

Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids Open

Rita Maji, Elena Degoli, Mònica Calatayud, Valérie Vëniard, E. Luppi · 2022

The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is becomi…

Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation Open

Rita Maji, Eleonora Luppi, Elena Degoli · 2022

The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical–chemical properties of the material. Therefore, the GB interface is particularly…

Insight into the inclusion of heteroatom impurities in silicon structures Open

Rita Maji, Eleonora Luppi, Elena Degoli, Julia Contreras‐García · 2022

A comprehensive understanding of the structural condition and impurity agglomerates in poly-Si structures can be obtained through the topological analysis of ELF for the characterization of chemical changes induced by defects.

Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles Open

Rita Maji, Julia Contreras‐García, Eleonora Luppi, Elena Degoli · 2021

The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multicrystalline silicon plays a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important …

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An <i>ab initio</i> study Open

Rita Maji, Julia Contreras‐García, Nathalie Capron, Elena Degoli, Eleonora Luppi · 2021

Grain boundaries (GBs) are defects originating in multi-crystalline silicon during crystal growth for device Si solar cell fabrication. The presence of GBs changes the coordination of Si, making it advantageous for charge carriers to recom…

Ab initio study of oxygen segregation in silicon grain boundaries: The role of strain and vacancies Open

Rita Maji, Eleonora Luppi, Nathalie Capron, Elena Degoli · 2020

Hybrid superlattices of graphene and hexagonal boron nitride: A ferromagnetic semiconductor at room temperature Open

Rita Maji, Joydeep Bhattacharjee · 2019

Carbon (C) doped hexagonal boron nitride (hBN) has been experimentally reported to be ferromagnetic at room temperature. Substitution by C in hBN has been also reported to form islands of graphene. In this work we derive a mechanistic unde…

A synergistic view of magnetism, chemical activation, and ORR as well as OER catalysis of carbon doped hexagonal boron nitride from first-principles Open

Rita Maji, Joydeep Bhattacharjee · 2018

Carbon(C) doped hexagonal boron nitride(hBN) has been experimentally reported in recent years to be a possible catalytic host to oxygen reduction reaction(ORR), as well as a possible ferromagnet at room temperature. Substitution by C in hB…

Activation of carbon doped hexagonal boron nitride: A mechanistic view from first-principles in the light of oxygen reduction and evolution Open

Rita Maji, Joydeep Bhattacharjee · 2018

Electro-chemical fuel-cells are promising as environmentally sustainable non-fossil source of energy. A key reason for their limited application is the cost of their catalytic electrodes made of precious metals. Calibrated activation requi…

Bias induced ferromagnetism and half-metallicity in graphene nano-ribbons Open

Rita Maji, Joydeep Bhattacharjee · 2017

Bias induced ferromagnetism and half-metallicity in graphene\n nano-ribbons Open

Rita Maji, Joydeep Bhattacharjee · 2017

Towards spin selective electronics made of three coordinated carbon atoms,\nhere we computationally propose robust and reversibly bias driven evolution of\npristine undoped graphene nano-ribbons(GNR) into ferromagnetic-semiconductor,\nmeta…

Rita Maji YOU? Author Swipe