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Title: Resonant and bound states of charged defects in two-dimensional semiconductors

Abstract

A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged acceptor impurities in monolayer WS 2 using a combination of scanning tunnelling spectroscopy and large-scale atomistic electronic structure calculations. We observe several localized defect states of hydrogenic wave function character in the vicinity of the valence band edge. Some of these defect states are bound, while others are resonant. The resonant states result from the multi-valley valence band structure of WS$$_2$$, whereby localized states originating from the secondary valence band maximum at Γ hybridize with continuum states from the primary valence band maximum at K/K$$^{\prime}$$. Resonant states have important consequences for electron transport as they can trap mobile carriers for several tens of picoseconds.

Authors:
 [1];  [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4];  [5];  [2]; ORCiD logo [1]; ORCiD logo [1]
  1. Imperial College, London (United Kingdom). Thomas Young Centre for Theory and Simulation of Materials
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Walter Schottky Inst.
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States). Kavli Energy Nanosciences Inst.
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Swiss National Science Foundation (SNSF); Engineering and Physical Sciences Research Council (EPSRC); US Air Force Office of Scientific Research (AFOSR)
OSTI Identifier:
1601650
Alternate Identifier(s):
OSTI ID: 1601711
Grant/Contract Number:  
AC02-05CH11231; TYC-101
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 101; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Aghajanian, Martik, Schuler, Bruno, Cochrane, Katherine A., Lee, Jun-Ho, Kastl, Christoph, Neaton, Jeffrey B., Weber-Bargioni, Alexander, Mostofi, Arash A., and Lischner, Johannes. Resonant and bound states of charged defects in two-dimensional semiconductors. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.081201.
Aghajanian, Martik, Schuler, Bruno, Cochrane, Katherine A., Lee, Jun-Ho, Kastl, Christoph, Neaton, Jeffrey B., Weber-Bargioni, Alexander, Mostofi, Arash A., & Lischner, Johannes. Resonant and bound states of charged defects in two-dimensional semiconductors. United States. doi:10.1103/PhysRevB.101.081201.
Aghajanian, Martik, Schuler, Bruno, Cochrane, Katherine A., Lee, Jun-Ho, Kastl, Christoph, Neaton, Jeffrey B., Weber-Bargioni, Alexander, Mostofi, Arash A., and Lischner, Johannes. Mon . "Resonant and bound states of charged defects in two-dimensional semiconductors". United States. doi:10.1103/PhysRevB.101.081201.
@article{osti_1601650,
title = {Resonant and bound states of charged defects in two-dimensional semiconductors},
author = {Aghajanian, Martik and Schuler, Bruno and Cochrane, Katherine A. and Lee, Jun-Ho and Kastl, Christoph and Neaton, Jeffrey B. and Weber-Bargioni, Alexander and Mostofi, Arash A. and Lischner, Johannes},
abstractNote = {A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged acceptor impurities in monolayer WS2 using a combination of scanning tunnelling spectroscopy and large-scale atomistic electronic structure calculations. We observe several localized defect states of hydrogenic wave function character in the vicinity of the valence band edge. Some of these defect states are bound, while others are resonant. The resonant states result from the multi-valley valence band structure of WS$_2$, whereby localized states originating from the secondary valence band maximum at Γ hybridize with continuum states from the primary valence band maximum at K/K$^{\prime}$. Resonant states have important consequences for electron transport as they can trap mobile carriers for several tens of picoseconds.},
doi = {10.1103/PhysRevB.101.081201},
journal = {Physical Review B},
number = 8,
volume = 101,
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
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