December 1 - 6, 2024
Boston, Massachusetts
Symposium Supporters
2024 MRS Fall Meeting & Exhibit
EL06.10.06

High-Throughput First-Principles Discovery of Quantum Defects in Monolayer WS

When and Where

Dec 6, 2024
3:30pm - 3:45pm
Hynes, Level 1, Room 104

Presenter(s)

Co-Author(s)

Weiru Chen1,Yihuang Xiong1,Wei Chen2,John Thomas3,Sinead Griffin3,Archana Raja3,Gian-Marco Rignanese2,Alexander Weber-Bargioni3,Geoffroy Hautier1

Dartmouth College1,Université Catholique de Louvain2,Lawrence Berkeley National Laboratory3

Abstract

Weiru Chen1,Yihuang Xiong1,Wei Chen2,John Thomas3,Sinead Griffin3,Archana Raja3,Gian-Marco Rignanese2,Alexander Weber-Bargioni3,Geoffroy Hautier1

Dartmouth College1,Université Catholique de Louvain2,Lawrence Berkeley National Laboratory3
The availability for reliable quantum defects is crucial towards the realization of quantum information science applications. Two-dimensional (2D) materials, particularly transition metal dichalcogenides (TMDs) like tungsten disulfide (WS<sub>2</sub>), emerge as a promising platform to host such quantum defects owing to their intrinsic quantum confinement nature, long expected spin coherence time and strong spin-orbit coupling (SOC). We will present a study using high-throughput first-principles screening on monolayer WS<sub>2</sub> to build a database of over 1000 charged defects. We will discuss the guideline which we employ to search for the defects with promising characteristics. For those promising candidates, we compute their corresponding excited states and predict their optical properties through electron-phonon coupling using the zero phonon line (ZPL) and ΔQ. Our work will show the discovery of reliable quantum defects in WS<sub>2</sub> can be accelerated using high-throughput screening and sheds light towards future experimental synthesizing and studying quantum defects in WS<sub>2</sub>.

Symposium Organizers

Qiushi Guo, City University of New York
Doron Naveh, Bar-Ilan University
Miriam Vitiello, Consiglio Nazionale delle Ricerche
Wenjuan Zhu, The University of Illinois at Urbana-Champaign

Symposium Support

Silver
Montana Instruments

Bronze
Oxford Instruments

Session Chairs

Souvik Biswas
Chiara Trovatello

In this Session