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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Optimizing Materials for Solar Energy Conversion: In Search for Descriptors
Author(s) Giulia Galli
On-Site Speaker (Planned) Giulia Galli
Abstract Scope We discuss the results of first principles simulations of interfaces present in organic photovoltaic blends, between nanoparticles and ligands in inorganic, nanostructured solar cells and between photo-absorber, catalysts and water in photo-electrochemical cells. We focus on the identification of descriptors to be possibly used to optimize photo-conversion properties, and on the role of complex morphologies present in solar materials.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab Initio Calculations of Carrier Radiative Lifetimes
Accelerated Discovery of Novel Low-thermal-conductivity Crystals by First-principles Data-driven Approach
Design of Heteroepitaxialy Grown Quantum Dots Under External Force Fields
Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
Energy Landscape of Point Defects in Body-centered-cubic Metals
First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials
Monte Carlo Modeling of Phonon Transport in Nanostructures
Optimizing Materials for Solar Energy Conversion: In Search for Descriptors
Structure Prediction in Novel Energy Materials Design
Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
Tuning Thermal Conductivity of Metal-Organic–Frameworks
Visual Search Strategies for Thermoelectrics

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