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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Design of Heteroepitaxialy Grown Quantum Dots Under External Force Fields
Author(s) Nur Seda Aydin, Ersin Emre Oren
On-Site Speaker (Planned) Nur Seda Aydin
Abstract Scope Quantum dots (QDs) have discrete energy levels thus a well-defined band gap, which may be engineered by controlling their size and morphology. These unique features, plus dislocation-free obtainability via Stranski Krastanov growth, make QDs promising candidates for designing novel optoelectronic devices. We modeled the formation, spontaneous evolution and stability of quantum dots during heteroepitaxial growth under electric and stress fields, via irreversible thermodynamics treatment of surfaces and interfaces. The simulations demonstrated the interplay between the stable QDs and the material properties (e.g., crystallographic orientation and initial thickness of the film, diffusion and surface stiffness anisotropies, surface and interfacial energies, wetting contact angle and mismatch/external stresses). The investigation of stable QD morphologies enabled us to generate phase diagrams that show the stable QD configurations for a given set of material/process parameters. This information will provide design capability for QDs and hence desired QD-based device technologies. Supported by TUBITAK (grant no 315M222).
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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