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

Abstract

Abstract 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. Spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.

Authors:
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)
  2. Shenzhen Univ. (China)
  3. Hong Kong University of Science and Technology (HKUST) (Hong Kong)
  4. Rice Univ., Houston, TX (United States)
Publication Date:
Research Org.:
Rice Univ., Houston, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Natural Sciences Foundation of China (NSFC); National Science Foundation (NSF) of Guangdong; Hong Kong RGC; US Army Research Office (ARO); US Department of the Navy, Office of Naval Research (ONR); R. Welch Foundation
OSTI Identifier:
1611843
Alternate Identifier(s):
OSTI ID: 1492744
Grant/Contract Number:  
SC0012547; 11774296; 1154217; 11734012; 11574218; 11504241; 2018A0303130311; 2016A030313059; 2017A010101018; JCYJ201811915; JCYJ201803053000266; JCYJ20160307142444674; JCYJ20160307111047701; 16300117; 16301816; W911NF-16-1-0255; N00014-15-1-2372; C-1590; DE‐SC0012547
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Functional Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 11; Journal ID: ISSN 1616-301X
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; chemistry; science & technology; materials science; physics

Citation Formats

Tian, Xiaoqing, Duan, Jingyi, Wei, Yadong, Feng, Naixing, Wang, Xiangrong, Gong, Zhirui, Du, Yu, and Yakobson, Boris I. Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing. United States: N. p., 2019. Web. doi:10.1002/adfm.201808721.
Tian, Xiaoqing, Duan, Jingyi, Wei, Yadong, Feng, Naixing, Wang, Xiangrong, Gong, Zhirui, Du, Yu, & Yakobson, Boris I. Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing. United States. https://doi.org/10.1002/adfm.201808721
Tian, Xiaoqing, Duan, Jingyi, Wei, Yadong, Feng, Naixing, Wang, Xiangrong, Gong, Zhirui, Du, Yu, and Yakobson, Boris I. Tue . "Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing". United States. https://doi.org/10.1002/adfm.201808721. https://www.osti.gov/servlets/purl/1611843.
@article{osti_1611843,
title = {Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing},
author = {Tian, Xiaoqing and Duan, Jingyi and Wei, Yadong and Feng, Naixing and Wang, Xiangrong and Gong, Zhirui and Du, Yu and Yakobson, Boris I.},
abstractNote = {Abstract 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. Spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.},
doi = {10.1002/adfm.201808721},
journal = {Advanced Functional Materials},
number = 11,
volume = 29,
place = {United States},
year = {Tue Jan 29 00:00:00 EST 2019},
month = {Tue Jan 29 00:00:00 EST 2019}
}

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Works referencing / citing this record:

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Two-dimensional MoS 2 /GaN van der Waals heterostructures: tunable direct band alignments and excitonic optical properties for photovoltaic applications
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