Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials

TR Nelson, AJ White, JA Bjorgaard, AE Sifain… - Chemical …, 2020 - ACS Publications
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Beyond 17% stable perovskite solar module via polaron arrangement of tuned polymeric hole transport layer

NY Nia, M Zendehdel, M Abdi-Jalebi, LA Castriotta… - Nano Energy, 2021 - Elsevier
Operational stability of perovskite solar cells (PSCs) is rapidly becoming one of the pressing
bottlenecks for their upscaling and integration of such promising photovoltaic technology …

Transport of polarons in graphene nanoribbons

LA Ribeiro Jr, WF da Cunha, ALA Fonseca… - The journal of …, 2015 - ACS Publications
The field-induced dynamics of polarons in armchair graphene nanoribbons (GNRs) is
theoretically investigated in the framework of a two-dimensional tight-binding model with …

Translational-invariant bipolarons and superconductivity

VD Lakhno - Condensed Matter, 2020 - mdpi.com
A translation-invariant (TI) bipolaron theory of superconductivity based, like Bardeen–
Cooper–Schrieffer theory, on Fröhlich Hamiltonian is presented. Here the role of Cooper …

Improving the description of the optical properties of carotenoids by tuning the long-range corrected functionals

IT Lima, AS Prado, JBL Martins… - The Journal of …, 2016 - ACS Publications
In this work we use gap-fitting procedure to tune the long-range corrected functionals and
accurately investigate the electronic and optical properties of the five main molecules …

Polaron stability in molecular semiconductors: Theoretical insight into the impact of the temperature, electric field and the system dimensionality

LAR Junior, S Stafström - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
A semi-empirical Holstein–Peierls model is used to study the temperature effects on the
polaron stability in organic semiconductors at a molecular scale. The approach takes into …

Bipolaron dynamics in graphene nanoribbons

GG Silva, LA Ribeiro Junior, ML Pereira Junior… - Scientific reports, 2019 - nature.com
Graphene nanoribbons (GNRs) are two-dimensional structures with a rich variety of
electronic properties that derive from their semiconducting band gaps. In these materials …

[图书][B] High-Temperature Superconductivity: Bipolaron Mechanism

VD Lakhno - 2022 - books.google.com
High temperature superconducting theory drew controversy after the discovery of
superconductors at close to room temperatures. However, a consistent microscopic theory of …

Polaron properties in armchair graphene nanoribbons

WF Da Cunha, PH Acioli… - The Journal of …, 2016 - ACS Publications
By means of a 2-D tight-binding model with lattice relaxation in a first-order expansion, we
report different polaron properties depending on the armchair graphene nanoribbons width …

Lifetime and dynamics of polaron and bipolaron in graphene nanoribbon under laser

MFC Fobasso, C Kenfack-Sadem, E Baloitcha… - The European Physical …, 2020 - Springer
In this paper, we have investigated the lifetime, mobility and effective mass of polaron and
bipolaron in graphene under laser field by using the well-known Lee–Low–Pines …