Tutorial EN19—High-Throughput Computational and Experimental Approaches to Materials Discovery

This tutorial will cover high-throughput approaches to materials discovery, from both computational and experimental perspectives. The experimental part of the tutorial will focus on high-throughput experimental techniques, in particular combinatorial thin-film deposition and spatially resolved sample characterization. The computation part of the tutorial will focus on showing test cases of the use of high-throughput computed data sets, and then provide guidance and hands-on experience on the use of available databases. Both parts will highlight how these methods apply to optoelectronic properties of semiconductors for solar energy conversion.

1:30 pm – 3:00 pm

Part I: Andriy Zakutayev
High-Throughput Experimental Approaches
The experimental part of the tutorial will focus on high-throughput experimental techniques as they apply to optoelectronic properties of semiconductors for solar energy conversion. Historical perspective on high-throughput experiments will be followed by a technical overview of high-throughput experimental methods, including combinatorial thin-film deposition and spatially resolved sample characterization. Combinatorial thin-film deposition and spatially resolved sample characterization. In addition to basic screening of materials compositions, the tutorial will also discuss advanced high-throughput experimental methods for temperature gradients during the synthesis, interface band offset measurements and photovoltaic device optimization. Particular emphasis will be placed on big data management, analysis and visualization techniques as they pertain to high-throughput experimentation. Finally, integration of high-throughput experiments with high-throughput computations will be discussed.

3:00 pm – 3:30 pm   BREAK

3:30 pm – 5:00 pm

Part II: Geoffroy Hautier, Lee A. Burton
High-Throughput Computational Approaches
Large databases of computed data such as the Materials Project or aflowlib have become easily and freely accessible. This tutorial will focus on showing test cases of the use of high-throughput computed data sets and provide guidance and hands-on experience on the use of available databases. The computational part of the tutorial will start with a 30-minute overview of the status of high-throughput computing and its use, especially for optoelectronic materials (e.g., transparent conducting oxides). The following one-hour hands-on activity will closely reflect the previous talk. The tutorial will be composed of multiple stages of increasing complexity, leading up to the level used in the lecture. The hands-on part of the tutorial will focus mainly on the Materials Project database  but provide skills useful for many other databases available.

Instructors

• Andriy Zakutayev, National Renewable Energy Laboratory
• Geoffroy Hautier, Université Catholique de Louvain
  
• Lee A. Burton, Université Catholique de Louvain