Molecular doping of blue phosphorene: A first-principles investigation

Minglei Sun; Wencheng Tang; Song Li; Jyh-Pin Chou; Alice Hu; Udo Schwingenschlögl

doi:10.1088/1361-648X/ab4628

Molecular doping of blue phosphorene: A first-principles investigation

Minglei Sun, Wencheng Tang, Song Li, Jyh-Pin Chou^*, Alice Hu, Udo Schwingenschlögl^*

^*Corresponding author for this work

Department of Mechanical Engineering

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

31 Citations (Scopus)

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Abstract

Using first-principles calculations, we show that p-doped blue phosphorene can be obtained by molecular doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F₄-TCNQ) and 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F₆-TNAP), whereas n-doped blue phosphorene can be realized by doping with tetrathiafulvalene (TTF) and cyclooctadecanonaene (CCO). Moreover, the doping gap can be effectively modulated in each case by applying an external perpendicular electric field. The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F₄-TCNQ, and F₆-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.

Original language	English
Article number	055501
Journal	Journal of Physics Condensed Matter
Volume	32
Issue number	5
Online published	30 Oct 2019
DOIs	https://doi.org/10.1088/1361-648X/ab4628
Publication status	Published - 30 Jan 2020

Research Keywords

absorption
blue phospherene
doping gap
first-principles
molecular doping

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title = "Molecular doping of blue phosphorene: A first-principles investigation",

abstract = "Using first-principles calculations, we show that p-doped blue phosphorene can be obtained by molecular doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) and 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F6-TNAP), whereas n-doped blue phosphorene can be realized by doping with tetrathiafulvalene (TTF) and cyclooctadecanonaene (CCO). Moreover, the doping gap can be effectively modulated in each case by applying an external perpendicular electric field. The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F4-TCNQ, and F6-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.",

keywords = "absorption, blue phospherene, doping gap, first-principles, molecular doping",

author = "Minglei Sun and Wencheng Tang and Song Li and Jyh-Pin Chou and Alice Hu and Udo Schwingenschl{\"o}gl",

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T1 - Molecular doping of blue phosphorene

T2 - A first-principles investigation

AU - Sun, Minglei

AU - Tang, Wencheng

AU - Li, Song

AU - Chou, Jyh-Pin

AU - Hu, Alice

AU - Schwingenschlögl, Udo

PY - 2020/1/30

Y1 - 2020/1/30

N2 - Using first-principles calculations, we show that p-doped blue phosphorene can be obtained by molecular doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) and 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F6-TNAP), whereas n-doped blue phosphorene can be realized by doping with tetrathiafulvalene (TTF) and cyclooctadecanonaene (CCO). Moreover, the doping gap can be effectively modulated in each case by applying an external perpendicular electric field. The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F4-TCNQ, and F6-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.

AB - Using first-principles calculations, we show that p-doped blue phosphorene can be obtained by molecular doping with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ) and 1,3,4,5,7,8-hexafluorotetracyanonaphthoquinodimethane (F6-TNAP), whereas n-doped blue phosphorene can be realized by doping with tetrathiafulvalene (TTF) and cyclooctadecanonaene (CCO). Moreover, the doping gap can be effectively modulated in each case by applying an external perpendicular electric field. The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F4-TCNQ, and F6-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.

KW - absorption

KW - blue phospherene

KW - doping gap

KW - first-principles

KW - molecular doping

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U2 - 10.1088/1361-648X/ab4628

DO - 10.1088/1361-648X/ab4628

M3 - RGC 21 - Publication in refereed journal

C2 - 31665125

SN - 0953-8984

VL - 32

JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 5

M1 - 055501

ER -

Molecular doping of blue phosphorene: A first-principles investigation

Abstract

Research Keywords

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