First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

Xu, Yuanfeng; Zhang, Hao; Shao, Hezhu; Ni, Gang; Li, Jing; Lu, Hongliang; Zhang, Rongjun; Peng, Bo; Zhu, Yongyuan; Zhu, Heyuan; Soukoulis, Costas M.

doi:10.1103/PhysRevB.96.245421

Title: First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

Abstract

The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along the armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.

Authors:

Xu, Yuanfeng ^[1]; Zhang, Hao ^[2]; Shao, Hezhu ^[3]; Ni, Gang ^[1]; Li, Jing ^[1]; Lu, Hongliang ^[1]; Zhang, Rongjun ^[1]; Peng, Bo ^[1]; Zhu, Yongyuan ^[4]; Zhu, Heyuan ^[1]; Soukoulis, Costas M. ^[5]

Fudan Univ., Shanghai (China)
Fudan Univ., Shanghai (China); Nanjing Univ., Nanjing (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
Chinese Academy of Sciences, Ningbo (China)
Nanjing Univ., Nanjing (China)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Institute of Electronic Structure and Laser, Crete (Greece)

Publication Date:: Fri Dec 15 00:00:00 EST 2017

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1434322

Alternate Identifier(s):: OSTI ID: 1414620

Report Number(s):: IS-J-9546
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1802819

Grant/Contract Number:: 11374063; 11404348; AC02-07CH11358; 320081 (PHOTOMETA)

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 96; Journal Issue: 24; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.245421.

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                    Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, & Soukoulis, Costas M. First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe.  United States.  https://doi.org/10.1103/PhysRevB.96.245421

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                    Xu, Yuanfeng, Zhang, Hao, Shao, Hezhu, Ni, Gang, Li, Jing, Lu, Hongliang, Zhang, Rongjun, Peng, Bo, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. Fri .  
"First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe".  United States.  https://doi.org/10.1103/PhysRevB.96.245421.  https://www.osti.gov/servlets/purl/1434322.

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@article{osti_1434322,

  title        = {First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe},

  author       = {Xu, Yuanfeng and Zhang, Hao and Shao, Hezhu and Ni, Gang and Li, Jing and Lu, Hongliang and Zhang, Rongjun and Peng, Bo and Zhu, Yongyuan and Zhu, Heyuan and Soukoulis, Costas M.},

  abstractNote = {The extraordinary properties and the novel applications of black phosphorene induce the research interest in the monolayer group-IV monochalcogenides. Here using first-principles calculations, we systematically investigate the electronic, transport, and optical properties of monolayer α- and β-GeSe, revealing a direct band gap of 1.61 eV for monolayer α-GeSe and an indirect band gap of 2.47 eV for monolayer β-GeSe. For monolayer β-GeSe, the electronic/hole transport is anisotropic, with an extremely high electron mobility of 2.93×104cm2/Vs along the armchair direction, comparable to that of black phosphorene. However, for β-GeSe, robust band gaps nearly independent of the applied tensile strain along the armchair direction are observed. Both monolayer α- and β-GeSe exhibit anisotropic optical absorption in the visible spectrum.},

  doi          = {10.1103/PhysRevB.96.245421},

  journal      = {Physical Review B},

  number       = 24,

  volume       = 96,

  place        = {United States},

  year         = {Fri Dec 15 00:00:00 EST 2017},

  month        = {Fri Dec 15 00:00:00 EST 2017}

}

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https://doi.org/10.1103/PhysRevB.96.245421

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Cited by: 73 works

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FIG. 1: Atomic structure of monolayer α− and β−GeSe in a 2×2×1 supercell from top view (a,c) and side view (b,d), respectively. The a/b direction is the zigzag/armchair direction, respectively. The blue and green balls denote Ge and Se atoms respectively.

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https://doi.org/10.1063/1.4885215

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Title: First-principles study on the electronic, optical, and transport properties of monolayer α- and β-GeSe

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Generalized Gradient Approximation Made Simple journal, October 1996

Bonding Characteristics of TiC and TiN journal, January 2013

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors journal, June 2012

Black Phosphorus Nanosheets: Synthesis, Characterization and Applications journal, May 2016

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues journal, April 2016

Giant piezoelectricity of monolayer group IV monochalcogenides: SnSe, SnS, GeSe, and GeS journal, October 2015

Thermal properties of graphene and nanostructured carbon materials journal, August 2011

First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes: First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes journal, January 2017

Deformation Potentials and Mobilities in Non-Polar Crystals journal, October 1950

Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus journal, April 2014

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Bandgap Engineering of Strained Monolayer and Bilayer MoS2 journal, July 2013

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- M X 2 semiconductors ( M = Mo, W; X = S, Se, Te) journal, January 2012

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals journal, April 2014

Penta-graphene: A new carbon allotrope journal, February 2015

Epitaxial growth of two-dimensional stanene journal, August 2015

Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO 3 journal, October 2000

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings journal, October 2017

Two-dimensional gas of massless Dirac fermions in graphene journal, November 2005

Experimental observation of the quantum Hall effect and Berry's phase in graphene journal, November 2005

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries journal, January 2016

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS 2 Nanoribbons journal, April 2014

Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility journal, May 2015

Measurement of the anisotropic thermal conductivity of molybdenum disulfide by the time-resolved magneto-optic Kerr effect journal, December 2014

First-principles calculations of mechanical and electronic properties of silicene under strain journal, June 2012

Computational prediction of two-dimensional group-IV mono-chalcogenides journal, July 2014

Refinement of the structures of GeS, GeSe, SnS and SnSe journal, January 1978

GeSe monolayer semiconductor with tunable direct band gap and small carrier effective mass journal, September 2015

A simple measure of electron localization in atomic and molecular systems journal, May 1990

Electric Field Effect in Atomically Thin Carbon Films journal, October 2004

Superior Thermal Conductivity of Single-Layer Graphene journal, March 2008

Electronic structure, optical and dielectric properties of BaTiO 3 /CaTiO 3 /SrTiO 3 ferroelectric superlattices from first-principles calculations journal, January 2015

Phosphorene analogues: Isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure journal, August 2015

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions journal, March 2011

Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction journal, January 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Polarized photocurrent response in black phosphorus field-effect transistors journal, January 2014

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus journal, July 2014

Phonon-limited mobility in n -type single-layer MoS 2 from first principles journal, March 2012

Linear optical properties in the projector-augmented wave methodology journal, January 2006

Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility journal, January 2016

Electron Localization in Solid-State Structures of the Elements: the Diamond Structure journal, February 1992

Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction journal, April 2013

Detection of individual gas molecules adsorbed on graphene journal, July 2007

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

First-principles prediction of charge mobility in carbon and organic nanomaterials journal, January 2012

Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study journal, June 2015

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility journal, March 2014

Strain engineering of graphene: a review journal, January 2016

Elemental Analogues of Graphene: Silicene, Germanene, Stanene, and Phosphorene journal, November 2014

Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds journal, March 2017

Two-dimensional multiferroics in monolayer group IV monochalcogenides journal, January 2017

High-Pressure Synthesis and Characterization of β-GeSe—A Six-Membered-Ring Semiconductor in an Uncommon Boat Conformation journal, February 2017

Chemical bonding in crystals: new directions journal, January 2005

Saddle-Point Excitons and Their Extraordinary Light Absorption in 2D β-Phase Group-IV Monochalcogenides journal, October 2018

Highly Anisotropic GeSe Nanosheets for Phototransistors with Ultrahigh Photoresponsivity journal, June 2018

A quantum kinetic approach for calculating low-field mobility in black phosphorus crystals and multilayer phosphorene journal, October 2018

The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures journal, January 2018

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches journal, January 2019

Novel two-dimensional semiconductor SnP 3 : high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations journal, January 2018

Electronic structures and transport properties of SnS–SnSe nanoribbon lateral heterostructures journal, January 2019

Strain-engineering the in-plane electrical anisotropy of GeSe monolayers journal, January 2020

A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells journal, January 2019

Emerging black phosphorus analogue nanomaterials for high-performance device applications journal, January 2020

Two-dimensional n -InSe/ p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance journal, March 2018

Tunable ferroelectricity and anisotropic electric transport in monolayer β -GeSe journal, April 2018

First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX) journal, February 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Bonding Characteristics of TiC and TiN
journal, January 2013

Electronic structure of transition metal dichalcogenides monolayers 1H-MX₂ (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors
journal, June 2012

Black Phosphorus Nanosheets: Synthesis, Characterization and Applications
journal, May 2016

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues
journal, April 2016

Giant piezoelectricity of monolayer group IV monochalcogenides: SnSe, SnS, GeSe, and GeS
journal, October 2015

Thermal properties of graphene and nanostructured carbon materials
journal, August 2011

First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes: First-principle calculations of optical properties of monolayer arsenene and antimonene allotropes
journal, January 2017

Deformation Potentials and Mobilities in Non-Polar Crystals
journal, October 1950

Strain-Engineering the Anisotropic Electrical Conductance of Few-Layer Black Phosphorus
journal, April 2014

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Bandgap Engineering of Strained Monolayer and Bilayer MoS₂
journal, July 2013

Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H- $M X_{2}$ semiconductors ( $M$ $=$ Mo, W; $X$ $=$ S, Se, Te)
journal, January 2012

Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals
journal, April 2014

Penta-graphene: A new carbon allotrope
journal, February 2015

Epitaxial growth of two-dimensional stanene
journal, August 2015

Electronic structure, chemical bonding, and optical properties of paraelectric ${BaTiO}_{3}$
journal, October 2000

Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
journal, October 2017

Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005

Experimental observation of the quantum Hall effect and Berry's phase in graphene
journal, November 2005

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries
journal, January 2016

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS ₂ Nanoribbons
journal, April 2014

Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility
journal, May 2015

Measurement of the anisotropic thermal conductivity of molybdenum disulfide by the time-resolved magneto-optic Kerr effect
journal, December 2014

First-principles calculations of mechanical and electronic properties of silicene under strain
journal, June 2012

Computational prediction of two-dimensional group-IV mono-chalcogenides
journal, July 2014

Refinement of the structures of GeS, GeSe, SnS and SnSe
journal, January 1978

GeSe monolayer semiconductor with tunable direct band gap and small carrier effective mass
journal, September 2015

A simple measure of electron localization in atomic and molecular systems
journal, May 1990

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008

Electronic structure, optical and dielectric properties of BaTiO ₃ /CaTiO ₃ /SrTiO ₃ ferroelectric superlattices from first-principles calculations
journal, January 2015

Phosphorene analogues: Isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure
journal, August 2015

Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions
journal, March 2011

Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction
journal, January 2016

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Polarized photocurrent response in black phosphorus field-effect transistors
journal, January 2014

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
journal, July 2014

Phonon-limited mobility in $n$ -type single-layer MoS $_{2}$ from first principles
journal, March 2012

Linear optical properties in the projector-augmented wave methodology
journal, January 2006

Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility
journal, January 2016

Electron Localization in Solid-State Structures of the Elements: the Diamond Structure
journal, February 1992

Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction
journal, April 2013

Detection of individual gas molecules adsorbed on graphene
journal, July 2007

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

First-principles prediction of charge mobility in carbon and organic nanomaterials
journal, January 2012

Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study
journal, June 2015

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
journal, March 2014

Strain engineering of graphene: a review
journal, January 2016

Elemental Analogues of Graphene: Silicene, Germanene, Stanene, and Phosphorene
journal, November 2014

Thermoelectric and phonon transport properties of two-dimensional IV–VI compounds
journal, March 2017

Two-dimensional multiferroics in monolayer group IV monochalcogenides
journal, January 2017

High-Pressure Synthesis and Characterization of β-GeSe—A Six-Membered-Ring Semiconductor in an Uncommon Boat Conformation
journal, February 2017

Chemical bonding in crystals: new directions
journal, January 2005

Saddle-Point Excitons and Their Extraordinary Light Absorption in 2D β-Phase Group-IV Monochalcogenides
journal, October 2018

Highly Anisotropic GeSe Nanosheets for Phototransistors with Ultrahigh Photoresponsivity
journal, June 2018

A quantum kinetic approach for calculating low-field mobility in black phosphorus crystals and multilayer phosphorene
journal, October 2018

The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures
journal, January 2018

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches
journal, January 2019

Novel two-dimensional semiconductor SnP ₃ : high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations
journal, January 2018

Electronic structures and transport properties of SnS–SnSe nanoribbon lateral heterostructures
journal, January 2019

Strain-engineering the in-plane electrical anisotropy of GeSe monolayers
journal, January 2020

A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells
journal, January 2019

Emerging black phosphorus analogue nanomaterials for high-performance device applications
journal, January 2020

Two-dimensional $n$ -InSe/ $p$ -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance
journal, March 2018

Tunable ferroelectricity and anisotropic electric transport in monolayer $β$ -GeSe
journal, April 2018

First-Principles Calculations of Angular and Strain Dependence on Effective Masses of Two-Dimensional Phosphorene Analogues (Monolayer α-Phase Group-IV Monochalcogenides MX)
journal, February 2019