Zobrazeno 1 - 10
of 75
pro vyhledávání: '"Caldas, Marilia J."'
Autor:
Zanfrognini, Matteo, Bonacci, Miki, Paleari, Fulvio, Molinari, Elisa, Ruini, Alice, Ferretti, Andrea, Caldas, Marilia J., Varsano, Daniele
In this work we provide a first principles description of the electronic and optical properties of bilayers C$_3$N, with different stacking motifs AB, AB$'$ and AA$'$. Starting from quasi-particle electronic band-structures, we solve the Bethe Salpet
Externí odkaz:
http://arxiv.org/abs/2302.09261
Autor:
Bonacci, Miki, Zanfrognini, Matteo, Molinari, Elisa, Ruini, Alice, Caldas, Marilia J., Ferretti, Andrea, Varsano, Daniele
Publikováno v:
Phys. Rev. Materials, 6, 3, 034009 (2022)
Monolayer C$_3$N is an emerging two-dimensional indirect band gap semiconductor with interesting mechanical, thermal, and electronic properties. In this work we present a description of C$_3$N electronic and dielectric properties, focusing on the so-
Externí odkaz:
http://arxiv.org/abs/2204.11105
Autor:
Paupitz, Ricardo, da Silva, Tales J., Caldas, Marilia J., Galvão, Douglas S., Fonseca, Alexandre F.
Publikováno v:
Chemical Physics Letters 787, 139220 (2022)
In this work, we propose a new auxetic (negative Poisson's ratio values) structure, based on a $\gamma$-graphyne structure, here named $A\gamma G$ $structure$. Graphynes are 2D carbon allotropes with phenylic rings connected by acetylenic groups. The
Externí odkaz:
http://arxiv.org/abs/2109.04647
Autor:
Atambo, Michael O., Varsano, Daniele, Ferretti, Andrea, Ataei, S. Samaneh, Caldas, Marilia J., Molinari, Elisa, Selloni, Annabella
Publikováno v:
Phys. Rev. Materials 3, 045401 (2019)
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both scientific
Externí odkaz:
http://arxiv.org/abs/1811.04280
Autor:
Ramos, Rodrigo, Caldas, Marília J.
Blends of polymer and C$_{60}$-derived molecules are in the spotlight in recent years for application in organic photovoltaics, forming what is known as bulk-heterojunction active layers. The character of the heterojunction is determinant, with clear
Externí odkaz:
http://arxiv.org/abs/1805.10335
Autor:
Paupitz, Ricardo, da Silva, Tales J., Caldas, Marilia J., Galvão, Douglas S., Fonseca, Alexandre F.
Publikováno v:
In Chemical Physics Letters January 2022 787
Autor:
Valencia, Ana M., Caldas, Marilia J.
Publikováno v:
Phys. Rev. B 96, 125431 (2017)
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density functional theor
Externí odkaz:
http://arxiv.org/abs/1611.08246
Publikováno v:
Phys. Rev. B 92, 195134 (2015)
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our results for s
Externí odkaz:
http://arxiv.org/abs/1503.03704
Publikováno v:
J. Phys. Chem. A 118, 6507-6513 (2014)
The electronic and optical properties of polycyclic aromatic hydrocarbons (PAHs) present a strong dependence on their size and geometry. We tackle this issue by analyzing the spectral features of two prototypical classes of PAHs, belonging to D6h and
Externí odkaz:
http://arxiv.org/abs/1409.2395
Autor:
Cocchi, Caterina, Prezzi, Deborah, Ruini, Alice, Caldas, Marilia J., Fasolino, Annalisa, Molinari, Elisa
Publikováno v:
J. Phys. Chem. C, 117,12909-12915 (2013)
We study the modifications on the ground and excited state properties of polycyclic aromatic hydrocarbons (PAHs), induced by the variation of concavity and $\pi$-connectivity. Inspired by experimentally feasible systems, we study three series of PAHs
Externí odkaz:
http://arxiv.org/abs/1306.2766