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A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation.
Thomas, John C; Chen, Wei; Xiong, Yihuang; Barker, Bradford A; Zhou, Junze; Chen, Weiru; Rossi, Antonio; Kelly, Nolan; Yu, Zhuohang; Zhou, Da; Kumari, Shalini; Barnard, Edward S; Robinson, Joshua A; Terrones, Mauricio; Schwartzberg, Adam; Ogletree, D Frank; Rotenberg, Eli; Noack, Marcus M; Griffin, Sinéad; Raja, Archana; Strubbe, David A; Rignanese, Gian-Marco; Weber-Bargioni, Alexander; Hautier, Geoffroy.
Afiliación
  • Thomas JC; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. jthomas@lbl.gov.
  • Chen W; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. jthomas@lbl.gov.
  • Xiong Y; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA. jthomas@lbl.gov.
  • Barker BA; Institute of Condensed Matter and Nanoscicence, Université Catholique de Louvain, Louvain-la-Neuve, 1348, Belgium.
  • Zhou J; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA.
  • Chen W; Department of Physics, University of California, Merced, Merced, CA, 95343, USA.
  • Rossi A; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Kelly N; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA.
  • Yu Z; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Zhou D; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.
  • Kumari S; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Barnard ES; Department of Physics, University of California, Merced, Merced, CA, 95343, USA.
  • Robinson JA; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.
  • Terrones M; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Schwartzberg A; Department of Physics, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Ogletree DF; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.
  • Rotenberg E; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Noack MM; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
  • Griffin S; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.
  • Raja A; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Strubbe DA; Department of Physics, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Rignanese GM; Department of Chemistry, The Pennsylvania State University, University Park, PA, 16802, USA.
  • Weber-Bargioni A; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.
  • Hautier G; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.
Nat Commun ; 15(1): 3556, 2024 Apr 26.
Article en En | MEDLINE | ID: mdl-38670956
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 (Co S 0 ) and fabricate it with scanning tunneling microscopy (STM). The 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.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Nat Commun Asunto de la revista: BIOLOGIA / CIENCIA Año: 2024 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Reino Unido