Research Topic

Theoretical Modeling of Light-Induced Chemical Processes in Low-Dimensional Systems

About this Research Topic

Solar energy is one of the most important sources of renewable energy. Light-harvesting materials have been recognized as a promising technology to capture energy from the sun. Recently, low-dimensional layered materials such as quantum dots, zero dimensional (0D) clusters, 1D carbon nanotubes, functionalized 2D MoS2, phosphorene and hybrid perovskites, and related hetero-structures have emerged as low-cost and active materials in optoelectronic systems (such as photovoltaics, photodetector and photocatalysis) with high efficiencies and stabilities and have attracted much attention. However, a thorough theoretical insight into the light-induced non-equilibrium processes leading to this high performance is still lacking. The majority of studies to date are mainly focused on device fabrication, with few studies on charge dynamics in optoelectronic devices.

In theory, predicting and improving novel donor materials with higher feasibility and flexibility will help us overcome the challenge of strong Coulomb coupling at interfaces and optimize the charge dynamics by constructing van der Waals junction or introducing chemical functionalization. Modelling these chemical processes by performing non-adiabatic molecular dynamics and thus understanding the photophysics behind them is imminent as there has already been much development of relevant methods and their applications in real systems. The corresponding simulations, optimized design schemes and advances in methods and applications will be covered in this Research Topic.

The aim of the current Research Topic is to cover promising, recent, and novel research trends in using theoretical insights to study light-induced chemical process in low-dimensional systems. Areas to be covered in this Research Topic may include, but are not limited to:

• Development of modeling light-induced chemical process from static and/or dynamic aspects.
• Application of the current methods, such as (static: hybrid functionals, time-dependent Density Functional Theory (DFT) and the many body GW approaches; dynamic: surface hopping, Ehrenfest, etc.) in practical low-dimensional systems.
• Novel combinations between experimental and theoretical studies in optoelectronic devices.


Keywords: density functional theory, light-induced chemical process, low-dimensional system, hybrid functionals, many body approach, surface hopping


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Solar energy is one of the most important sources of renewable energy. Light-harvesting materials have been recognized as a promising technology to capture energy from the sun. Recently, low-dimensional layered materials such as quantum dots, zero dimensional (0D) clusters, 1D carbon nanotubes, functionalized 2D MoS2, phosphorene and hybrid perovskites, and related hetero-structures have emerged as low-cost and active materials in optoelectronic systems (such as photovoltaics, photodetector and photocatalysis) with high efficiencies and stabilities and have attracted much attention. However, a thorough theoretical insight into the light-induced non-equilibrium processes leading to this high performance is still lacking. The majority of studies to date are mainly focused on device fabrication, with few studies on charge dynamics in optoelectronic devices.

In theory, predicting and improving novel donor materials with higher feasibility and flexibility will help us overcome the challenge of strong Coulomb coupling at interfaces and optimize the charge dynamics by constructing van der Waals junction or introducing chemical functionalization. Modelling these chemical processes by performing non-adiabatic molecular dynamics and thus understanding the photophysics behind them is imminent as there has already been much development of relevant methods and their applications in real systems. The corresponding simulations, optimized design schemes and advances in methods and applications will be covered in this Research Topic.

The aim of the current Research Topic is to cover promising, recent, and novel research trends in using theoretical insights to study light-induced chemical process in low-dimensional systems. Areas to be covered in this Research Topic may include, but are not limited to:

• Development of modeling light-induced chemical process from static and/or dynamic aspects.
• Application of the current methods, such as (static: hybrid functionals, time-dependent Density Functional Theory (DFT) and the many body GW approaches; dynamic: surface hopping, Ehrenfest, etc.) in practical low-dimensional systems.
• Novel combinations between experimental and theoretical studies in optoelectronic devices.


Keywords: density functional theory, light-induced chemical process, low-dimensional system, hybrid functionals, many body approach, surface hopping


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

30 June 2020 Abstract
30 September 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

30 June 2020 Abstract
30 September 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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