High-throughput virtual screening for organic electronics: a comparative study of alternative strategies
We present a review of the field of high-throughput virtual screening for organic electronics
materials focusing on the sequence of methodological choices that determine each virtual …
materials focusing on the sequence of methodological choices that determine each virtual …
Bright Frenkel excitons in molecular crystals: a survey
We computed the optical properties of a large set of molecular crystals (∼ 2200 structures)
composed of molecules whose lowest excited states are strongly coupled and generate …
composed of molecules whose lowest excited states are strongly coupled and generate …
[HTML][HTML] Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of …
T Nematiaram, A Troisi - The Journal of chemical physics, 2020 - pubs.aip.org
Computing the charge mobility of molecular semiconductors requires a balanced set of
approximations covering both the electronic structure of the Hamiltonian parameters and the …
approximations covering both the electronic structure of the Hamiltonian parameters and the …
Investigating the correlation between the Urbach energy and asymmetry parameter of the Raman mode in semiconductors
A quantitative correlation between the Urbach energy (E u) and asymmetry parameter q of
Raman spectra has been derived. For this purpose, the effect of electronic disorder (∼ E u) …
Raman spectra has been derived. For this purpose, the effect of electronic disorder (∼ E u) …
Strategies to reduce the dynamic disorder in molecular semiconductors
T Nematiaram, A Troisi - Materials Horizons, 2020 - pubs.rsc.org
The dynamic disorder is known to be one of the crucial parameters limiting the charge
carrier transport in molecular semiconductors and a parameter that cannot be easily …
carrier transport in molecular semiconductors and a parameter that cannot be easily …
Methodology to Probe Disorder Contribution in Raman Linewidth via Optical Absorption Spectroscopy in Orthoferrite EuFeO3
The individual impact of disorder on different phonon modes has been investigated for
orthoferrite EuFeO3 by perceiving a correlation between temperature-dependent Raman …
orthoferrite EuFeO3 by perceiving a correlation between temperature-dependent Raman …
Ultrafast carrier dynamics at organic donor–acceptor interfaces—a quantum-based assessment of the hopping model
MFX Dorfner, S Hutsch, R Borrelli… - Journal of Physics …, 2022 - iopscience.iop.org
We investigate the charge transfer dynamics of photogenerated excitons at the donor–
acceptor interface of an organic solar cell blend under the influence of molecular vibrations …
acceptor interface of an organic solar cell blend under the influence of molecular vibrations …
Feasibility of p-doped molecular crystals as transparent conductive electrodes via virtual screening
T Nematiaram, A Troisi - Chemistry of Materials, 2022 - ACS Publications
Transparent conducting materials are an essential component of optoelectronic devices. It is
proven difficult, however, to develop high-performance materials that combine the often …
proven difficult, however, to develop high-performance materials that combine the often …
Influence of the electron-vibration coupling on the interfacial charge transfer in organic solar cells: a simple quantum model
In this paper, we analyze the influence of the electron-vibration interaction on the charge
transfer process at the donor-acceptor interface in an organic solar cell. We present an …
transfer process at the donor-acceptor interface in an organic solar cell. We present an …