Dresden 2017 – wissenschaftliches Programm
MM 68: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VII
MM 68.8: Vortrag
Donnerstag, 23. März 2017, 18:00–18:15, GER 38
High-throughput computational search for new high mobility transparent (semi)conducting materials — •Geoffroy Hautier1, Joel Varley2, Anna Miglio1, David Waroquiers1, Viet-Anh Ha1, and Gian-Marco Rignanese1 — 1Université catholique de Louvain, Louvain-la-Neuve, Belgium — 2Lawrence Livermore National Laboratory
Transparent conducting oxides (TCMs) are large band gap materials (to favor transparency) doped with electrons (n-type) or holes (p-type). TCMs are essential to many technologies from solar cell to transparent electronics and there is currently a large effort towards the discovery of new TCMs. I will present the results of a high-throughput computational search for new TCMs especially directed at p-type materials. Focusing on low effective masses (leading to high mobility), large band gaps and dopability, I will show how thousands of compounds can be screened using various ab initio techniques (from density functional theory to GW) to find new potential high performance TCMs. I will discuss several unsuspected compounds with promising electronic structures and when available link our findings to experimental results. Beyond the description of those novel TCM candidates, I will chemically rationalize our findings, highlighting several design strategies towards the development of future high mobility TCMs.