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

• DOI: 10.1038/s41467-024-47876-3
• Publication Date: 2024-04-26T15:02:32Z
• Authors: 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-B...; Geoffroy Hautier
• Keywords: High-Throughput Screening

Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space possible is immense, making identification high-performance very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search promising within WS 2 , which present localized levels band gap that can lead bright optical transitions visible or telecom regime. Our computed database spans more than 700 charged formed through substitution on tungsten sulfur site. We found substitutions enable most defects. computationally identify neutral cobalt ( $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mrow> <mml:mi>Co</mml:mi> </mml:mrow> <mml:mi>S</mml:mi> <mml:mn>0</mml:mn> </mml:msubsup> </mml:math> ) and fabricate it with scanning tunneling microscopy (STM). The electronic structure measured by STM agrees first principles showcases an attractive defect. work shows how HT nanoscale synthesis routes be combined design