23 citations · 50 across the 9 of their papers we have counts for
9 papers
Revealing the role of Σ3{112} Si grain boundary local structures in impurity segregation
Rita Maji, Eleonora Luppi, Elena Degoli
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 o…
Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
Rita Maji, Elena Degoli, Monica Calatayud +2
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,…
Insight into the inclusion of heteroatom impurities in Silicon structures
Rita Maji, Eleonora Luppi, Elena Degoli +1
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on t…
Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles
Rita Maji, Julia Contreras-García, Eleonora Luppi +1
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, dep…
The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study
Rita Maji, Julia Contreras-García, Nathalie Capron +2
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…
Ab initio study of oxygen segregation in silicon grain boundaries: the role of strain and vacancies
Rita Maji, Eleonora Luppi, Nathalie Capron +1
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain bou…
Hybrid superlattices of graphene and hexagonal boron nitride: A ferromagnetic semiconductor at room temperature
Rita Maji, Joydeep Bhattacharjee
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 isl…
A synergistic view of magnetism, chemical activation, and ORR as well as OER catalysis of carbon doped hexagonal boron nitride from first-principles
Rita Maji, Joydeep Bhattacharjee
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 possib…
Bias induced ferromagnetism and half-metallicity in graphene nano-ribbons
Rita Maji, Joydeep Bhattacharjee
Towards spin selective electronics made of three coordinated carbon atoms, here we computationally propose robust and reversibly bias driven evolution of pristine undoped graphene…