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Title: Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing

Journal Article · · Advanced Functional Materials
ORCiD logo [1];  [2];  [2];  [2];  [3];  [2]; ORCiD logo [2];  [4]
  1. Shenzhen Univ. (China); Hong Kong University of Science and Technology (HKUST) (Hong Kong); DOE/OSTI
  2. Shenzhen Univ. (China)
  3. Hong Kong University of Science and Technology (HKUST) (Hong Kong)
  4. Rice Univ., Houston, TX (United States)
+ Show Author Affiliations

The structural and electronic properties of synergistically modified blue phosphorene (BP) is investigated. The inversion and threefold rotational symmetries of BP are broken. The codoping of group IV and VI impurities can turn monolayer BP into direct bandgap semiconductors. The underlying physical mechanism is that group IV and VI impurities tailor the valence band maximum and conduction band minimum, respectively, and move them to Γ. All the bandgaps of monolayer, nanoribbons, and quantum dots of BP can be modulated in a wide range, and the strong bandgap bowing is found. In addition, the Coulomb interactions between the screened impurities are revealed. Lower formation energies indicate the fabricating practicability of synergeticly modified BP. Finally, spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.

Research Organization:
Rice Univ., Houston, TX (United States)
Sponsoring Organization:
Hong Kong RGC; National Natural Sciences Foundation of China (NSFC); National Science Foundation (NSF) of Guangdong; R. Welch Foundation; US Army Research Office (ARO); US Department of the Navy, Office of Naval Research (ONR); USDOE; USDOE Office of Science (SC)
Grant/Contract Number:
SC0012547
OSTI ID:
1611843
Journal Information:
Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 11 Vol. 29; ISSN 1616-301X
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

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Metal-free highly efficient photocatalysts for overall water splitting: C 3 N 5 multilayers journal January 2020
Two-dimensional MoS 2 /GaN van der Waals heterostructures: tunable direct band alignments and excitonic optical properties for photovoltaic applications journal December 2019

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