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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Ab Initio Calculations of Carrier Radiative Lifetimes
Author(s) Marco Bernardi
On-Site Speaker (Planned) Marco Bernardi
Abstract Scope We discuss a novel approach to compute the radiative lifetime (RL) of charge carriers and excitons. The calculations employ the GW-BSE method to obtain the exciton dipole matrix elements, which are then combined with Fermi's golden rule to obtain the zero-temperature RLs. Temperature-dependent RLs are then computed by averaging over center-of-mass momenta (at low temperature) and also over excitonic states at room temperature. Derivations of the RLs for 1D, 2D, and bulk materials are presented, together with applications to materials for lighting, including 2D transition metal dichalcogenides and bulk GaN and InGaN, and for solar cells, including lead-iodide perovskites. Comparison of the computed RLs with time-resolved photoluminescence experiments is discussed. The technical challenges toward obtaining the quantum yield and carrier diffusion lengths from first principles are outlined.
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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