Molecular doping of blue phosphorene: a first-principles investigation

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

doi:10.1088/1361-648x/ab4628

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.

Highlights

Blue phosphorene (BlueP), a monolayer of phosphorus atoms with buckled honeycomb structure, attracts much attention because it combines fascinating features [1]
F4-TCNQ–BlueP and F6-TNAP–BlueP (figures 3(c) and (d)) electrons are transferred from BlueP to the lowest unoccupied molecular orbital (LUMO), i.e. the F4-TCNQ and F6-TNAP molecules act as electron acceptors
For TTF–BlueP and CCO–BlueP the electron transfer is reduced for increasing electric field, i.e., the highest occupied molecular orbital (HOMO) of the molecules shift toward the CBM of BlueP

Summary

Introduction

Blue phosphorene (BlueP), a monolayer of phosphorus atoms with buckled honeycomb structure, attracts much attention because it combines fascinating features [1]. F4-TCNQ–BlueP and F6-TNAP–BlueP (figures 3(c) and (d)) electrons are transferred from BlueP to the lowest unoccupied molecular orbital (LUMO), i.e. the F4-TCNQ and F6-TNAP molecules act as electron acceptors. [73,74,75] shows that 0.12 and 0.16 electrons are transferred from BlueP to the F4-TCNQ and F6-TNAP molecules, respectively.

Results

Conclusion