Molecular doping of blue phosphorene : A first-principles investigation

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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Author(s)

  • Minglei Sun
  • Wencheng Tang
  • Jyh-Pin Chou
  • Udo Schwingenschlögl

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number055501
Journal / PublicationJournal of Physics Condensed Matter
Volume32
Issue number5
Online published30 Oct 2019
Publication statusPublished - 30 Jan 2020

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.

Research Area(s)

  • absorption, blue phospherene, doping gap, first-principles, molecular doping

Citation Format(s)

Molecular doping of blue phosphorene : A first-principles investigation. / Sun, Minglei; Tang, Wencheng; Li, Song; Chou, Jyh-Pin; Hu, Alice; Schwingenschlögl, Udo.

In: Journal of Physics Condensed Matter, Vol. 32, No. 5, 055501, 30.01.2020.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal