Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

Poudel, Shiva P.; Villanova, John W.; Barraza-Lopez, Salvador

doi:10.1103/physrevmaterials.3.124004

Title: Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

Abstract

We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the following results, which are independent of XC choice: (a) The in-plane unit cell changes its area in going from the bulk to a monolayer. Such structural behavior is unlike the one seen in more traditional two-dimensional materials such as graphene or MoS₂, in which monolayers keep their structure upon exfoliation. The change of in-plane distances implies that bonds weaker than covalent or ionic ones are at work within the monolayers themselves and may require corrections beyond PBE XC. This observation is relevant for the prediction of the critical temperature T_c and important for that reason. (b) There exists a hierarchy of independent parameters that uniquely define a ground state ferroelectric unit cell (and square and rectangular paraelectric unit cells as well): only 5 optimizable parameters are needed to establish the unit cell vectors and the four basis vectors of the ferroelectric ground state unit cell, while square and rectangular paraelectric structures are defined by only three or two independent optimizable variables, respectively. (c) The reduced number of independent structural variables correlatesmore »« less

Authors:

Poudel, Shiva P. ^[1];

^[1];

^[1]

Univ. of Arkansas, Fayetteville, AR (United States)

Publication Date:: Mon Dec 23 00:00:00 EST 2019

Research Org.:: Univ. of Arkansas, Fayetteville, AR (United States)

Sponsoring Org.:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

OSTI Identifier:: 1763371

Grant/Contract Number:: SC0016139; DMR-1610126; AC02-05CH11231; 0722625; 0959124; 0963249; 0918970

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 12; Related Information: https://journals.aps.org/prmaterials/supplemental/10.1103/PhysRevMaterials.3.124004; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Ferroelectricity; First-principles calculations; Mechanical properties of membranes; Structural properties

Citation Formats


                    Poudel, Shiva P., Villanova, John W., and Barraza-Lopez, Salvador. Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy.  United States: N. p., 2019. 
Web.  doi:10.1103/physrevmaterials.3.124004.

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                    Poudel, Shiva P., Villanova, John W., & Barraza-Lopez, Salvador. Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy.  United States.  https://doi.org/10.1103/physrevmaterials.3.124004

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                    Poudel, Shiva P., Villanova, John W., and Barraza-Lopez, Salvador. Mon .  
"Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy".  United States.  https://doi.org/10.1103/physrevmaterials.3.124004.  https://www.osti.gov/servlets/purl/1763371.

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@article{osti_1763371,

  title        = {Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy},

  author       = {Poudel, Shiva P. and Villanova, John W. and Barraza-Lopez, Salvador},

  abstractNote = {We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the following results, which are independent of XC choice: (a) The in-plane unit cell changes its area in going from the bulk to a monolayer. Such structural behavior is unlike the one seen in more traditional two-dimensional materials such as graphene or MoS2, in which monolayers keep their structure upon exfoliation. The change of in-plane distances implies that bonds weaker than covalent or ionic ones are at work within the monolayers themselves and may require corrections beyond PBE XC. This observation is relevant for the prediction of the critical temperature Tc and important for that reason. (b) There exists a hierarchy of independent parameters that uniquely define a ground state ferroelectric unit cell (and square and rectangular paraelectric unit cells as well): only 5 optimizable parameters are needed to establish the unit cell vectors and the four basis vectors of the ferroelectric ground state unit cell, while square and rectangular paraelectric structures are defined by only three or two independent optimizable variables, respectively. (c) The reduced number of independent structural variables correlates with larger elastic energy barriers on a rectangular paraelectric unit cell when compared to the elastic energy barrier of a square paraelectric structure. This implies that Tc obtained on a structure that keeps the lattice parameters fixed (for example, using an NVT ensemble) should be larger than the transition temperature on a structure that is allowed to change in-plane lattice vectors (for example, using the NPT ensemble). (d) Surprisingly, the dissociation energy (bulk cleavage energy) of these materials is similar to the energy required to exfoliate graphite and MoS2. (e) There exists a linear relation among the square paraelectric unit cell lattice parameter and the lattice parameters of the rectangular ferroelectric ground state unit cell. Lastly, these results highlight the subtle atomistic structure and chemical bond of these novel 2D ferroelectrics.},

  doi          = {10.1103/physrevmaterials.3.124004},

  journal      = {Physical Review Materials},

  number       = 12,

  volume       = 3,

  place        = {United States},

  year         = {Mon Dec 23 00:00:00 EST 2019},

  month        = {Mon Dec 23 00:00:00 EST 2019}

}

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Two-dimensional (2D) van der Waals ferroelectrics provide an unprecedented architectural freedom for the creation of artificial multiferroics and nonvolatile electronic devices based on vertical and coplanar heterojunctions of 2D ferroic materials. Nevertheless, controlled microscopic manipulation of ferroelectric domains is still rare in monolayer-thick 2D ferroelectrics with in-plane polarization. Here we report the discovery of robust ferroelectricity with a critical temperature close to 400 K in SnSe monolayer plates grown on graphene and the demonstration of controlled room-temperature ferroelectric domain manipulation by applying appropriate bias voltage pulses to the tip of a scanning tunneling microscope (STM). This study shows that STMmore »« less
https://doi.org/10.1021/acs.nanolett.0c02357
Colloquium: Physical properties of group-IV monochalcogenide monolayers

Journal Article Barraza-Lopez, Salvador ; Fregoso, Benjamin M. ; Villanova, John W. ; ... - Reviews of Modern Physics

The state-of-the-art knowledge of ferroelectric and ferroelastic group-IV monochalcogenide monolayers is surveyed. These semiconductors feature remarkable structural and mechanical properties, such as a switchable in-plane spontaneous polarization, soft elastic constants, structural degeneracies, and thermally driven two-dimensional structural transformations. Additionally, these 2D materials display selective valley excitations, valley Hall effects, and persistent spin helix behavior. After a description of their Raman spectra, a discussion of optical properties arising from their lack of centrosymmetry (such as an unusually strong second-harmonic intensity, large bulk photovoltaic effects, photostriction, and tunable exciton binding energies) is provided as well. Here, the physical properties observed in thesemore »« less
https://doi.org/10.1103/revmodphys.93.011001

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Molecular-Level Structure and Packing in Phase-Separated Arachidic Acid–Perfluorotetradecanoic Acid Monolayer Films

Journal Article Sowah-Kuma, David ; Fransishyn, Kyle M. ; Cayabyab, Chelsea ; ... - Langmuir

Synchrotron-based X-ray scattering measurements of phase-separated surfactant monolayers at the air–water interface provide molecular-level structural information about the packing and ordering of film components. In this work, grazing incidence X-ray diffraction (GIXD) and X-ray reflectivity (XR) measurements were used to collect crystallographic structural information for binary mixed monolayers of arachidic acid (AA, C₁₉H₃₉COOH) with perfluorotetradecanoic acid (PA, C₁₃F₂₇COOH), a system that has previously been investigated using a variety of thermodynamic and micron-scale structural characterization methods. GIXD measurements at surface pressures of π = 5, 15, and 30 mN/m indicated that AA in pure and mixed films forms a rectangular latticemore »« less
Cited by 6
https://doi.org/10.1021/acs.langmuir.8b02291

Full Text Available
Elasticity of two-dimensional ferroelectrics across their paraelectric phase transformation

Journal Article Roll, Joseph E. ; Davis, John M. ; Villanova, John W. ; ... - Physical Review. B

The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature (T) elasticity of paradigmatic SnSe monolayers—ferroelectric 2D materials turning paraelectric as their unit cell turns from a rectangle into a square—is described here in a progressive manner. To begin with, their zero–T total energy landscape gives way to (Boltzmann-like) averages from which the elastic behavior is determined. Furthermore, these estimates are complemented with results from the strain-fluctuation method, which employs the energy landscape or ab initio molecular dynamics data. All approaches capture the coalescence of elastic moduli < C₁₁(T) > = < C₂₂(T)more »« less
https://doi.org/10.1103/PhysRevB.105.214105

Full Text Available
Controllable topological insulator phases in litharge-phase InBi monolayer

Journal Article Fang, Zhenyao ; Rappe, Andrew M. - Physical Review Materials

Despite recent advances of layered square-net topological material models that possess ideal semimetallic electronic structures and promising potential in material applications, the identification of experimentally accessible two-dimensional square-net materials with related topological properties has proven challenging. Due to the highly tunable physical and topological properties of III-V semiconductors, we revisit the class of III-V materials and observe that the litharge-phase InBi is a layered square-net material and can be exfoliated into the InBi monolayer. We present a comprehensive first-principles study of the energy landscape of the InBi monolayer. We identify a paraelastic phase and three ferroelastic phases and study theirmore »« less
https://doi.org/10.1103/physrevmaterials.7.074202

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Title: Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Strain and the optoelectronic properties of nonplanar phosphorene monolayers journal, April 2015

In-Plane Ferroelectric Tunnel Junction journal, February 2019

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations journal, January 2017

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

van der Waals density functional made accurate journal, March 2014

Electronic Structure book, September 2020

Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures journal, August 2016

Enhanced Spontaneous Polarization in Ultrathin SnTe Films with Layered Antipolar Structure journal, September 2018

Van der Waals density functionals applied to solids text, January 2011

Evolution of elastic moduli through a two-dimensional structural transformation journal, March 2019

Strongly bound Mott-Wannier Excitons in GeS and GeSe monolayers text, January 2016

Discovery of robust in-plane ferroelectricity in atomic-thick SnTe journal, July 2016

High thermoelectric performances of monolayer SnSe allotropes journal, January 2017

Standing Waves Induced by Valley-Mismatched Domains in Ferroelectric SnTe Monolayers journal, May 2019

On the large‐gradient behavior of the density functional exchange energy journal, December 1986

Giant spin Hall effect in two-dimensional monochalcogenides journal, February 2019

Electrically tunable polarizer based on 2D orthorhombic ferrovalley materials journal, October 2017

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides text, January 2017

Two-dimensional GeS with tunable electronic properties via external electric field and strain journal, May 2016

Mechanisms of pyroelectricity in three- and two-dimensional materials text, January 2018

Theory of Two-Dimensional Melting. journal, August 1978

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films journal, July 2018

SiTe monolayers: Si-based analogues of phosphorene journal, January 2016

Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study journal, January 2016

Chemical accuracy for the van der Waals density functional preprint, January 2009

Strain and the optoelectronic properties of non-planar phosphorene monolayers text, January 2015

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers journal, February 2016

Ab initio prediction and characterization of phosphorene-like SiS and SiSe as anode materials for sodium-ion batteries journal, April 2017

Ab initio theory and modeling of water text, January 2017

Ab initio theory and modeling of water journal, September 2017

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus text, January 2015

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

Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics journal, July 2017

Graphene's morphology and electronic properties from discrete differential geometry journal, March 2014

Monolayer Group IV–VI Monochalcogenides: Low-Dimensional Materials for Photocatalytic Water Splitting journal, March 2017

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

Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials journal, May 2018

Tuning the electronic property of two dimensional SiSe monolayer by in-plane strain journal, August 2018

Energy Landscapes audiovisual, January 2017

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional journal, January 2014

Origin of polymorphism of the two-dimensional group-IV monochalcogenides journal, November 2017

Geometric Frustration and Solid-Solid Transitions in Model 2D Tissue journal, June 2018

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

Designing isoelectronic counterparts to layered group V semiconductors text, January 2015

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

Measurement of the cleavage energy of graphite journal, August 2015

Design principles for shift current photovoltaics journal, January 2017

Tuning the ferro- to para-electric transition temperature and dipole orientation of group-IV monochalcogenide monolayers text, January 2017

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

Anisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe journal, September 2015

Chemical accuracy for the van der Waals density functional journal, December 2009

Designing Isoelectronic Counterparts to Layered Group V Semiconductors journal, July 2015

Diverse anisotropy of phonon transport in two-dimensional IV-VI compounds: A comparative study text, January 2016

Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study journal, June 2013

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides journal, September 2017

Enhanced piezoelectricity and modified dielectric screening of two-dimensional group-IV monochalcogenides journal, December 2015

Ferroelectricity and piezoelectricity in monolayers and nanoplatelets of SnS journal, October 2018

Electronic Structure book, January 2004

Theory of Two-Dimensional Melting journal, July 1978

An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional text, January 2013

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides journal, August 2017

Giant spin Hall Effect in two-dimensional monochalcogenides text, January 2018

Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te) journal, March 2016

van der Waals forces in density functional theory: a review of the vdW-DF method journal, May 2015

Energy Landscapes audiovisual, January 2017

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties journal, August 2020

Graphene's morphology and electronic properties from discrete differential geometry text, January 2014

Polarization and valley switching in monolayer group-IV monochalcogenides journal, July 2016

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

Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene journal, March 2016

Soft Condensed Matter journal, October 2002

Higher-accuracy van der Waals density functional journal, August 2010

Water Splits To Degrade Two-Dimensional Group-IV Monochalcogenides in Nanoseconds journal, October 2018

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

Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials journal, August 2019

Spectroscopic properties of few-layer tin chalcogenides journal, September 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Strain and the optoelectronic properties of nonplanar phosphorene monolayers
journal, April 2015

In-Plane Ferroelectric Tunnel Junction
journal, February 2019

Thermoelectric properties of orthorhombic group IV–VI monolayers from the first-principles calculations
journal, January 2017

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

van der Waals density functional made accurate
journal, March 2014

Electronic Structure
book, September 2020

Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures
journal, August 2016

Enhanced Spontaneous Polarization in Ultrathin SnTe Films with Layered Antipolar Structure
journal, September 2018

Van der Waals density functionals applied to solids
text, January 2011

Evolution of elastic moduli through a two-dimensional structural transformation
journal, March 2019

Strongly bound Mott-Wannier Excitons in GeS and GeSe monolayers
text, January 2016

Discovery of robust in-plane ferroelectricity in atomic-thick SnTe
journal, July 2016

High thermoelectric performances of monolayer SnSe allotropes
journal, January 2017

Standing Waves Induced by Valley-Mismatched Domains in Ferroelectric SnTe Monolayers
journal, May 2019

On the large‐gradient behavior of the density functional exchange energy
journal, December 1986

Giant spin Hall effect in two-dimensional monochalcogenides
journal, February 2019

Electrically tunable polarizer based on 2D orthorhombic ferrovalley materials
journal, October 2017

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides
text, January 2017

Two-dimensional GeS with tunable electronic properties via external electric field and strain
journal, May 2016

Mechanisms of pyroelectricity in three- and two-dimensional materials
text, January 2018

Theory of Two-Dimensional Melting.
journal, August 1978

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films
journal, July 2018

SiTe monolayers: Si-based analogues of phosphorene
journal, January 2016

Diverse anisotropy of phonon transport in two-dimensional group IV–VI compounds: A comparative study
journal, January 2016

Chemical accuracy for the van der Waals density functional
preprint, January 2009

Strain and the optoelectronic properties of non-planar phosphorene monolayers
text, January 2015

Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers
journal, February 2016

Ab initio prediction and characterization of phosphorene-like SiS and SiSe as anode materials for sodium-ion batteries
journal, April 2017

Ab initio theory and modeling of water
text, January 2017

Ab initio theory and modeling of water
journal, September 2017

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
text, January 2015

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

Giant Optical Second Harmonic Generation in Two-Dimensional Multiferroics
journal, July 2017

Graphene's morphology and electronic properties from discrete differential geometry
journal, March 2014

Monolayer Group IV–VI Monochalcogenides: Low-Dimensional Materials for Photocatalytic Water Splitting
journal, March 2017

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

Mechanisms of Pyroelectricity in Three- and Two-Dimensional Materials
journal, May 2018

Tuning the electronic property of two dimensional SiSe monolayer by in-plane strain
journal, August 2018

Energy Landscapes
audiovisual, January 2017

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
journal, January 2014

Origin of polymorphism of the two-dimensional group-IV monochalcogenides
journal, November 2017

Geometric Frustration and Solid-Solid Transitions in Model 2D Tissue
journal, June 2018

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

Designing isoelectronic counterparts to layered group V semiconductors
text, January 2015

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

Measurement of the cleavage energy of graphite
journal, August 2015

Design principles for shift current photovoltaics
journal, January 2017

Tuning the ferro- to para-electric transition temperature and dipole orientation of group-IV monochalcogenide monolayers
text, January 2017

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

Anisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe
journal, September 2015

Chemical accuracy for the van der Waals density functional
journal, December 2009

Designing Isoelectronic Counterparts to Layered Group V Semiconductors
journal, July 2015

Diverse anisotropy of phonon transport in two-dimensional IV-VI compounds: A comparative study
text, January 2016

Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study
journal, June 2013

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides
journal, September 2017

Enhanced piezoelectricity and modified dielectric screening of two-dimensional group-IV monochalcogenides
journal, December 2015

Ferroelectricity and piezoelectricity in monolayers and nanoplatelets of SnS
journal, October 2018

Electronic Structure
book, January 2004

Theory of Two-Dimensional Melting
journal, July 1978

An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
text, January 2013

Large Bulk Photovoltaic Effect and Spontaneous Polarization of Single-Layer Monochalcogenides
journal, August 2017

Giant spin Hall Effect in two-dimensional monochalcogenides
text, January 2018

Structural anisotropy results in strain-tunable electronic and optical properties in monolayer GeX and SnX (X = S, Se, Te)
journal, March 2016

van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015

Energy Landscapes
audiovisual, January 2017

Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020

Graphene's morphology and electronic properties from discrete differential geometry
text, January 2014

Polarization and valley switching in monolayer group-IV monochalcogenides
journal, July 2016

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

Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene
journal, March 2016

Soft Condensed Matter
journal, October 2002

Higher-accuracy van der Waals density functional
journal, August 2010

Water Splits To Degrade Two-Dimensional Group-IV Monochalcogenides in Nanoseconds
journal, October 2018

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

Ferroicity-driven nonlinear photocurrent switching in time-reversal invariant ferroic materials
journal, August 2019

Spectroscopic properties of few-layer tin chalcogenides
journal, September 2019

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015

Soft condensed matter
journal, October 2002

Photostrictive Two-Dimensional Materials in the Monochalcogenide Family
journal, May 2017