BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Screening materials from high-throughput ab initio calculations - 
 Prof. Gian-Marco Rignanese\, UCLouvain
DTSTART:20190509T131500Z
DTEND:20190509T141500Z
UID:TALK112711@talks.cam.ac.uk
CONTACT:Bartomeu Monserrat
DESCRIPTION:With the progress of supercomputers and simulation codes\, ab 
 initio calculations have reached a level of maturity which makes it possib
 le to screen thousands of materials searching for specific simple properti
 es. In this talk\, we will present this so-called high-throughput ab initi
 o approach and the recent progress achieved in this framework. Its potenti
 al will be illustrated with the search for transparent conducting material
 s (TCMs) and materials for optoelectronics.\n\nTCMs are critical to many t
 echnologies from solar cells to electronics. However\, finding materials t
 hat combine the two antagonistic properties of large conductivity and tran
 sparency to the visible light can be extremely challenging. Combining diff
 erent ab initio techniques from density functional theory to many-body per
 turbation theory\, we evaluated thousands of materials in terms of essenti
 al TCM properties (e.g.\, band gap and carrier transport). From these resu
 lts\, we will present interesting new compounds as well as discuss the che
 mistries likely to form high performance TCMs. \n\nMaterials combining bot
 h a high refractive index and a wide band gap are of great interest for op
 toelectronics. However\, these two properties are typically described by a
 n inverse correlation with high refractive index appearing in small gap ma
 terials and vice versa. Here\, we conducted a density-functional perturbat
 ion theory calculations on more than 4000 semiconductors (with a special f
 ocus on oxides). Our data confirm the general inverse trend between refrac
 tive index and band gap but interesting outliers are also identified. We w
 ill discuss why certain classes of materials perform better.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
END:VEVENT
END:VCALENDAR