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Title: Tunable bandgap in halogen doped 2D nitrogenated microporous materials

Abstract

The quest for new materials with extraordinary electronic, magnetic, and optical properties leads to the synthesis of 2D nitrogenated microporous materials with the hole diameter of 1.16 nm. We computationally study the evolution of the energy bandgaps, optical, and transport properties with the following substituents: hydrogen, fluorine, chlorine, and iodine. We find that such a small perturbation by these atoms has a tremendous impact on the electronic properties of these materials. Indeed, the direct energy bandgaps can be tuned from 1.64 to 0.96 eV by the substituents from hydrogen to iodine. The optical gaps demonstrate similar dependence. From the transport properties, we calculate the effective masses of π-conjugated microporous polymers and find that the conduction electron effective masses are insensitive to halogen substituents while for some low-lying energy valence bands the effective masses can be drastically increased from 0.71 to 2.98 m e and 0.28 to 0.58 m e for the heavy and light holes, respectively. The application of the nitrogenated microporous materials is very broad. They can be useful as sensitizers in solar cells, for water splitting catalysis, in biomedicine, and for gas and energy storage.

Authors:
 [1];  [1];  [1]
  1. Univ. of Wyoming, Laramie, WY (United States)
Publication Date:
Research Org.:
Univ. of Wyoming, Laramie, WY (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535330
Alternate Identifier(s):
OSTI ID: 1393279
Grant/Contract Number:  
[SC0004981; DEFG02-10ER46728]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
[ Journal Volume: 122; Journal Issue: 11]; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Physics

Citation Formats

Pimachev, Artem, Proshchenko, Vitaly, and Dahnovsky, Yuri. Tunable bandgap in halogen doped 2D nitrogenated microporous materials. United States: N. p., 2017. Web. doi:10.1063/1.4994549.
Pimachev, Artem, Proshchenko, Vitaly, & Dahnovsky, Yuri. Tunable bandgap in halogen doped 2D nitrogenated microporous materials. United States. doi:10.1063/1.4994549.
Pimachev, Artem, Proshchenko, Vitaly, and Dahnovsky, Yuri. Wed . "Tunable bandgap in halogen doped 2D nitrogenated microporous materials". United States. doi:10.1063/1.4994549. https://www.osti.gov/servlets/purl/1535330.
@article{osti_1535330,
title = {Tunable bandgap in halogen doped 2D nitrogenated microporous materials},
author = {Pimachev, Artem and Proshchenko, Vitaly and Dahnovsky, Yuri},
abstractNote = {The quest for new materials with extraordinary electronic, magnetic, and optical properties leads to the synthesis of 2D nitrogenated microporous materials with the hole diameter of 1.16 nm. We computationally study the evolution of the energy bandgaps, optical, and transport properties with the following substituents: hydrogen, fluorine, chlorine, and iodine. We find that such a small perturbation by these atoms has a tremendous impact on the electronic properties of these materials. Indeed, the direct energy bandgaps can be tuned from 1.64 to 0.96 eV by the substituents from hydrogen to iodine. The optical gaps demonstrate similar dependence. From the transport properties, we calculate the effective masses of π-conjugated microporous polymers and find that the conduction electron effective masses are insensitive to halogen substituents while for some low-lying energy valence bands the effective masses can be drastically increased from 0.71 to 2.98 me and 0.28 to 0.58 me for the heavy and light holes, respectively. The application of the nitrogenated microporous materials is very broad. They can be useful as sensitizers in solar cells, for water splitting catalysis, in biomedicine, and for gas and energy storage.},
doi = {10.1063/1.4994549},
journal = {Journal of Applied Physics},
number = [11],
volume = [122],
place = {United States},
year = {2017},
month = {9}
}

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