High-throughput computationally-driven discovery and experimental realization of a new quantum defect in WS<sub>2</sub>
ORAL
Abstract
Point defects in semiconducting hosts have been proposed as the building blocks for future quantum technologies. Two dimensional hosts, including boron nitride and transition metal dichalogenides like WS2 are especially appealing as they promise accessible surface for quantum sensing and long spin coherence time. However, identifying which points defects in a 2D host (e.g., WS2) offer the most advantageous optoelectronic and spin properties is still unclear. This presentation will show searching for quantum defects in WS2 can be accelerated through high-throughput computational screening. By constructing a database of over 1000 charged defects in WS2, utilizing a combination of Density Functional Theory (DFT) and hybrid functionals, we pinpoint defects with the most promising characteristics. We will discuss the general trends in our dataset that will serve as a guideline for further computational and experimental work. Importantly, we will report on the synthesis and scanning tunneling microscopy and spectroscopy of one of our quantum defect candidates; demonstrating good agreement with the theoretical high-throughput prediction and confirming the discovery of an entirely new quantum defect with high potential for applications in WS2.
*This work was supported by Department of Energy under Award Number DE-SC0022289, and was supported as part of the Center for Novel Pathways to Quantum Coherence in Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. Work was performed at the Molecular Foundry and at the Advanced Light Source supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under contract no. DE- AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center under Contract No. DE- AC02-05CH11231 using NERSC award BES-ERCAP0020966. Additional computational resources were provided by the Multi-Environment Computer for Exploration and Discovery (MERCED) cluster at UC Merced, funded by National Science Foundation Grant No. ACI-1429783.
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Publication:A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation https://doi.org/10.48550/arXiv.2309.08032
Presenters
Yihuang Xiong
Dartmouth College
Authors
Yihuang Xiong
Dartmouth College
John C Thomas
Molecular Foundry, Lawrence Berkeley National Laboratory
Wei Chen
Université catholique de Louvain
Bradford A Barker
University of California, Merced
Junze Zhou
Lawrence Berkeley National Laboratory
Weiru Chen
Dartmouth College
Antonio Rossi
Lawrence Berkeley National Laboratory
Nolan Kelly
University of California, Merced
Zhuohang Yu
The Pennsylvania State University, University Park
Da Zhou
Pennsylvania State University
The Pennsylvania State University
The Pennsylvania State University, University Park
Penn State University
Shalini Kumari
The Pennsylvania State University, University Park
Joshua A Robinson
Pennsylvania State University
Mauricio Terrones
Pennsylvania State University
Adam Schwartzberg
Lawrence Berkeley National Laborator=y
D. Frank Ogletree
Lawrence Berkeley National Laboratory
Eli Rotenberg
Lawrence Berkeley National Laboratory
Marcus Noack
Lawrence Berkeley National Laboratory
Sinéad M Griffin
Lawrence Berkeley National Laboratory
Materials Sciences Division and Molecular Foundry, LBNL
Lawrence Berkeley National Lab
Archana Raja
Lawrence Berkeley National Laboratory
Molecular Foundry, Lawrence Berkeley National Laboratory
David A Strubbe
University of California, Merced
Alexander Weber-Bargioni
Lawrence Berkeley National Laboratory
Molecular Foundry, Lawrence Berkeley National Laboratory
