Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study

By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, and surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE)) on the electron...

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Main Authors: Kistanov, Andrey A., Cai, Yongqing, Zhou, Kun, Dmitriev, Sergey V., Zhang, Yong-Wei
Other Authors: School of Mechanical and Aerospace Engineering
Format: Article
Language:English
Published: 2020
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Online Access:https://hdl.handle.net/10356/142120
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Institution: Nanyang Technological University
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spelling sg-ntu-dr.10356-1421202020-06-16T03:34:01Z Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study Kistanov, Andrey A. Cai, Yongqing Zhou, Kun Dmitriev, Sergey V. Zhang, Yong-Wei School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Surface Functionalization Molecular Adsorption By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, and surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE)) on the electronic properties of layered indium selenide (InSe). It was found that an opposite trend of charge transfer is possible for graphene (donor) and BN (acceptor), which is dramatically different from phosphorene where both graphene and BN play the same role (donor). For an InSe/BN heterostructure, a change of the interlayer distance due to out-of-plane compression can effectively modulate the band gap. Strong acceptor abilities to InSe were found for the TCNE and TCNQ molecules. For K, Al and Mg-doped monolayer InSe, charge transfer from the K and Al atoms to the InSe surface was observed, causing an n-type conduction of InSe, while p-type conduction of InSe was observed in the case of Mg-doping. The atomically thin structure of InSe enables the possible observation and utilization of the dopant-induced vertical electric field across the interface. A proper adoption of the n- or p-type dopants allows for the modulation of the work function, the Fermi level pinning, the band bending, and the photo-adsorbing efficiency near the InSe surface/interface. Investigation of the adsorption of transition metal atoms on InSe showed that Ti-, V-, Cr-, Mn-, and Co-adsorbed InSe are spin-polarized, while Ni-, Cu-, Pd-, Ag- and Au-adsorbed InSe are non-spin-polarized. Our results shed light on the possible ways to protect InSe structures and modulate their electronic properties for nanoelectronics and electrochemical device applications. ASTAR (Agency for Sci., Tech. and Research, S’pore) MOE (Min. of Education, S’pore) 2020-06-16T03:34:01Z 2020-06-16T03:34:01Z 2018 Journal Article Kistanov, A. A., Cai, Y., Zhou, K., Dmitriev, S. V., & Zhang, Y.-W. (2018). Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study. Physical Chemistry Chemical Physics, 20(18), 12939-12947. doi:10.1039/c8cp01146j 1463-9076 https://hdl.handle.net/10356/142120 10.1039/c8cp01146j 29701216 2-s2.0-85046938029 18 20 12939 12947 en Physical Chemistry Chemical Physics © 2018 the Owner Societies (Published by Royal Society of Chemistry). All rights reserved.
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
topic Engineering::Mechanical engineering
Surface Functionalization
Molecular Adsorption
spellingShingle Engineering::Mechanical engineering
Surface Functionalization
Molecular Adsorption
Kistanov, Andrey A.
Cai, Yongqing
Zhou, Kun
Dmitriev, Sergey V.
Zhang, Yong-Wei
Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
description By using first-principles calculations, we investigated the effects of graphene/boron nitride (BN) encapsulation, and surface functionalization by metallic elements (K, Al, Mg and typical transition metals) and molecules (tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE)) on the electronic properties of layered indium selenide (InSe). It was found that an opposite trend of charge transfer is possible for graphene (donor) and BN (acceptor), which is dramatically different from phosphorene where both graphene and BN play the same role (donor). For an InSe/BN heterostructure, a change of the interlayer distance due to out-of-plane compression can effectively modulate the band gap. Strong acceptor abilities to InSe were found for the TCNE and TCNQ molecules. For K, Al and Mg-doped monolayer InSe, charge transfer from the K and Al atoms to the InSe surface was observed, causing an n-type conduction of InSe, while p-type conduction of InSe was observed in the case of Mg-doping. The atomically thin structure of InSe enables the possible observation and utilization of the dopant-induced vertical electric field across the interface. A proper adoption of the n- or p-type dopants allows for the modulation of the work function, the Fermi level pinning, the band bending, and the photo-adsorbing efficiency near the InSe surface/interface. Investigation of the adsorption of transition metal atoms on InSe showed that Ti-, V-, Cr-, Mn-, and Co-adsorbed InSe are spin-polarized, while Ni-, Cu-, Pd-, Ag- and Au-adsorbed InSe are non-spin-polarized. Our results shed light on the possible ways to protect InSe structures and modulate their electronic properties for nanoelectronics and electrochemical device applications.
author2 School of Mechanical and Aerospace Engineering
author_facet School of Mechanical and Aerospace Engineering
Kistanov, Andrey A.
Cai, Yongqing
Zhou, Kun
Dmitriev, Sergey V.
Zhang, Yong-Wei
format Article
author Kistanov, Andrey A.
Cai, Yongqing
Zhou, Kun
Dmitriev, Sergey V.
Zhang, Yong-Wei
author_sort Kistanov, Andrey A.
title Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
title_short Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
title_full Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
title_fullStr Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
title_full_unstemmed Effects of graphene/BN encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered InSe : a first-principles study
title_sort effects of graphene/bn encapsulation, surface functionalization and molecular adsorption on the electronic properties of layered inse : a first-principles study
publishDate 2020
url https://hdl.handle.net/10356/142120
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