A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

John C. Thomas (), Wei Chen, Yihuang Xiong, Bradford A. Barker, Junze Zhou, Weiru Chen, Antonio Rossi, Nolan Kelly, Zhuohang Yu, Da Zhou, Shalini Kumari, Edward S. Barnard, Joshua A. Robinson, Mauricio Terrones, Adam Schwartzberg, D. Frank Ogletree, Eli Rotenberg, Marcus M. Noack, Sinéad Griffin, Archana Raja, David A. Strubbe, Gian-Marco Rignanese, Alexander Weber-Bargioni () and Geoffroy Hautier ()
Additional contact information
John C. Thomas: Lawrence Berkeley National Laboratory
Wei Chen: Université Catholique de Louvain
Yihuang Xiong: Dartmouth College
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
Da Zhou: The Pennsylvania State University
Shalini Kumari: The Pennsylvania State University
Edward S. Barnard: Lawrence Berkeley National Laboratory
Joshua A. Robinson: The Pennsylvania State University
Mauricio Terrones: The Pennsylvania State University
Adam Schwartzberg: Lawrence Berkeley National Laboratory
D. Frank Ogletree: Lawrence Berkeley National Laboratory
Eli Rotenberg: Lawrence Berkeley National Laboratory
Marcus M. Noack: Lawrence Berkeley National Laboratory
Sinéad Griffin: Lawrence Berkeley National Laboratory
Archana Raja: Lawrence Berkeley National Laboratory
David A. Strubbe: University of California, Merced
Gian-Marco Rignanese: Université Catholique de Louvain
Alexander Weber-Bargioni: Lawrence Berkeley National Laboratory
Geoffroy Hautier: Dartmouth College

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS2, which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur ( $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 ) and fabricate it with scanning tunneling microscopy (STM). The $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 electronic structure measured by STM agrees with first principles and showcases an attractive quantum defect. Our work shows how HT computational screening and nanoscale synthesis routes can be combined to design promising quantum defects.

Date: 2024
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DOI: 10.1038/s41467-024-47876-3

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