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Title: Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing

Abstract

First-principles calculations based on the density functional theory have been performed to investigate the physisorption of small gas molecules, including CO, H{sub 2}, H{sub 2}O, NH{sub 3}, NO, NO{sub 2}, and O{sub 2}, on the surface of bilayer phosphorene. The calculated results show that (1) CO, NH{sub 3}, NO, and O{sub 2} molecules act as charge donors, whereas H{sub 2}O, H{sub 2}, and NO{sub 2} molecules serve as charge acceptors. (2) The interaction between O{sub 2} molecule and bilayer phosphorene is strongest among all the researched gas molecules.(3) The physisorption of gas molecules on bilayer phosphorene produces prominent charge transfer, which not only makes phosphorene a promising candidate as a gas sensor, but also provides a valid approach to changing the polarity of phosphorene. (4) The band structure of phosphorene is also modulated by decorating with gas molecules, the NO, O{sub 2}, and NO{sub 2} adsorbed bilayer phosphorene system exhibits magnetism, and NO (O{sub 2})-adsorbed phosphorene is a typical n(p)-type semiconductor. (5) In addition, the band gap of CO/H{sub 2}O adsorbed bilayer phosphorene decreases by exerting increasing external electric fields, which suggests that applying an external electric field would be an effective way to tune the electronic properties of phosphorenemore » and broaden the way to the application of phosphorene in nanoelectronic devices.« less

Authors:
; ; ;  [1];  [2];  [3]
  1. Guilin University of Technology, College of Science (China)
  2. Guilin University of Technology, Modern Education Technology Center (China)
  3. Central South University, Hunan Key laboratory of Super Micro-structure and Ultrafast Process (China)
Publication Date:
OSTI Identifier:
22773884
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 8; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AMMONIA; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; ELECTRIC FIELDS; HYDROGEN; MAGNETISM; MOLECULES; NANOELECTRONICS; NITRIC OXIDE; NITROGEN DIOXIDE; N-TYPE CONDUCTORS; PHOSPHORUS; SENSORS; WATER

Citation Formats

Sun, Mengyao, Wang, Zhiyong, Jin, Junchao, Xiao, Jianrong, Dai, Xueqiong, and Long, Mengqiu. Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4508-4.
Sun, Mengyao, Wang, Zhiyong, Jin, Junchao, Xiao, Jianrong, Dai, Xueqiong, & Long, Mengqiu. Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing. United States. doi:10.1007/S10948-017-4508-4.
Sun, Mengyao, Wang, Zhiyong, Jin, Junchao, Xiao, Jianrong, Dai, Xueqiong, and Long, Mengqiu. Wed . "Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing". United States. doi:10.1007/S10948-017-4508-4.
@article{osti_22773884,
title = {Modulating the Electronic Properties and Magnetism of Bilayer Phosphorene with Small Gas Molecules Adsorbing},
author = {Sun, Mengyao and Wang, Zhiyong and Jin, Junchao and Xiao, Jianrong and Dai, Xueqiong and Long, Mengqiu},
abstractNote = {First-principles calculations based on the density functional theory have been performed to investigate the physisorption of small gas molecules, including CO, H{sub 2}, H{sub 2}O, NH{sub 3}, NO, NO{sub 2}, and O{sub 2}, on the surface of bilayer phosphorene. The calculated results show that (1) CO, NH{sub 3}, NO, and O{sub 2} molecules act as charge donors, whereas H{sub 2}O, H{sub 2}, and NO{sub 2} molecules serve as charge acceptors. (2) The interaction between O{sub 2} molecule and bilayer phosphorene is strongest among all the researched gas molecules.(3) The physisorption of gas molecules on bilayer phosphorene produces prominent charge transfer, which not only makes phosphorene a promising candidate as a gas sensor, but also provides a valid approach to changing the polarity of phosphorene. (4) The band structure of phosphorene is also modulated by decorating with gas molecules, the NO, O{sub 2}, and NO{sub 2} adsorbed bilayer phosphorene system exhibits magnetism, and NO (O{sub 2})-adsorbed phosphorene is a typical n(p)-type semiconductor. (5) In addition, the band gap of CO/H{sub 2}O adsorbed bilayer phosphorene decreases by exerting increasing external electric fields, which suggests that applying an external electric field would be an effective way to tune the electronic properties of phosphorene and broaden the way to the application of phosphorene in nanoelectronic devices.},
doi = {10.1007/S10948-017-4508-4},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 8,
volume = 31,
place = {United States},
year = {2018},
month = {8}
}