Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures

Gross, Nelson; Sun, Yi-Yang; Perera, Samanthe; Hui, Haolei; Wei, Xiucheng; Zhang, Shengbai; Zeng, Hao; Weinstein, B.  A.

doi:10.1103/physrevapplied.8.044014

Title: Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS₃ in Raman and Optical Investigations at High Pressures

Abstract

Here, we report experiments and calculations investigating the pressure and temperature dependences of the optical phonons in BaZrS₃, and the pressure dependence of its absorption edge. BaZrS₃ is a chalcogenide perovskite in a novel class of materials being considered for photovoltaics. It is studied by Raman spectroscopy as functions of temperature (at 1 atm) and pressure (at 120 and 295 K), and by pressure-transmission spectroscopy at 295 K. Density-functional-theory calculations predict the allowed Raman lines, their intensities, their pressure shifts, and the band-gap pressure shift. Cooling shifts all but one of the phonon peaks to higher frequencies; the temperature coefficients are typical of semiconductors. A strong low-temperature peak at 392.3 cm^-1 is attributed to resonant forbidden LO scattering; its shift with temperature has the opposite sign. The pressure coefficients of the phonon frequencies for all observed Raman peaks are positive, indicating no mode softening. The rates of pressure shift also are typical, and show the customary scaling with phonon frequency. Experiment and theory show good agreement on the pressure-induced frequency shifts. The BaZrS₃ absorption edge moves to lower energy with pressure, reflecting a reduction of the band gap. The measured shift is ~-0.015 eV / GPa, slightly less than themore »« less

Authors:

Gross, Nelson ^[1]; Sun, Yi-Yang ^[2]; Perera, Samanthe ^[1]; Hui, Haolei ^[1]; Wei, Xiucheng ^[1]; Zhang, Shengbai ^[2]; Zeng, Hao ^[1]; Weinstein, B. A. ^[1]

Univ. at Buffalo, NY (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)

Publication Date:: Wed Oct 25 00:00:00 EDT 2017

Research Org.:: State Univ. of New York (SUNY), Albany, NY (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)

OSTI Identifier:: 1540694

Alternate Identifier(s):: OSTI ID: 1404738

Grant/Contract Number:: EE0007364; DMR-1104994; CBET-1510121; CBET-1510948; MRI-1229208

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Applied

Additional Journal Information:: Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2331-7019

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; physics; band gap; pressure effects; chalcogenides; perovskite; photovoltaic absorbers; semiconductor compounds; solar cells; inelastic light scattering

Citation Formats


                    Gross, Nelson, Sun, Yi-Yang, Perera, Samanthe, Hui, Haolei, Wei, Xiucheng, Zhang, Shengbai, Zeng, Hao, and Weinstein, B.  A. Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures.  United States: N. p., 2017. 
Web.  doi:10.1103/physrevapplied.8.044014.

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                    Gross, Nelson, Sun, Yi-Yang, Perera, Samanthe, Hui, Haolei, Wei, Xiucheng, Zhang, Shengbai, Zeng, Hao, & Weinstein, B.  A. Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures.  United States.  https://doi.org/10.1103/physrevapplied.8.044014

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                    Gross, Nelson, Sun, Yi-Yang, Perera, Samanthe, Hui, Haolei, Wei, Xiucheng, Zhang, Shengbai, Zeng, Hao, and Weinstein, B.  A. Wed .  
"Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures".  United States.  https://doi.org/10.1103/physrevapplied.8.044014.  https://www.osti.gov/servlets/purl/1540694.

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@article{osti_1540694,

  title        = {Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures},

  author       = {Gross, Nelson and Sun, Yi-Yang and Perera, Samanthe and Hui, Haolei and Wei, Xiucheng and Zhang, Shengbai and Zeng, Hao and Weinstein, B.  A.},

  abstractNote = {Here, we report experiments and calculations investigating the pressure and temperature dependences of the optical phonons in BaZrS3, and the pressure dependence of its absorption edge. BaZrS3 is a chalcogenide perovskite in a novel class of materials being considered for photovoltaics. It is studied by Raman spectroscopy as functions of temperature (at 1 atm) and pressure (at 120 and 295 K), and by pressure-transmission spectroscopy at 295 K. Density-functional-theory calculations predict the allowed Raman lines, their intensities, their pressure shifts, and the band-gap pressure shift. Cooling shifts all but one of the phonon peaks to higher frequencies; the temperature coefficients are typical of semiconductors. A strong low-temperature peak at 392.3 cm-1 is attributed to resonant forbidden LO scattering; its shift with temperature has the opposite sign. The pressure coefficients of the phonon frequencies for all observed Raman peaks are positive, indicating no mode softening. The rates of pressure shift also are typical, and show the customary scaling with phonon frequency. Experiment and theory show good agreement on the pressure-induced frequency shifts. The BaZrS3 absorption edge moves to lower energy with pressure, reflecting a reduction of the band gap. The measured shift is ~-0.015 eV / GPa, slightly less than the density-functional-theory result of -0.025 eV / GPa. We find no evidence that the perovskite structure of BaZrS3 undergoes any phase changes under hydrostatic pressure to at least 8.9 GPa. Our results indicate the robust structural stability of BaZrS3, and suggest cation alloying as a viable approach for band-gap engineering for photovoltaic and other applications.},

  doi          = {10.1103/physrevapplied.8.044014},

  journal      = {Physical Review Applied},

  number       = 4,

  volume       = 8,

  place        = {United States},

  year         = {Wed Oct 25 00:00:00 EDT 2017},

  month        = {Wed Oct 25 00:00:00 EDT 2017}

}

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Title: Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS3 in Raman and Optical Investigations at High Pressures

Abstract

Citation Formats

Chalcogenide perovskites – an emerging class of ionic semiconductors journal, April 2016

Bandgap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides journal, December 2016

A High-Pressure Raman Study of Mixed Perovskites BaCexZr1−xO3 (0≤x≤1) journal, February 2000

Effective hydrostatic limits of pressure media for high-pressure crystallographic studies journal, January 2007

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells journal, May 2009

The synthesis and crystal structures of some alkaline earth titanium and zirconium sulfides journal, February 1963

Raman spectroscopy of orthorhombic perovskitelike YMnO 3 and LaMnO 3 journal, February 1998

Why Are There so Few Magnetic Ferroelectrics? journal, July 2000

Magnetic and vibrational excitations in rare-earth orthoferrites: A Raman scattering study journal, February 1985

Preparation and crystal structures of some complex sulphides at high pressures journal, November 1988

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Controllable Sequential Deposition of Planar CH 3 NH 3 PbI 3 Perovskite Films via Adjustable Volume Expansion journal, May 2015

Lattice effects in magnetoresistive manganese perovskites journal, March 1998

First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 journal, February 2015

Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application journal, January 2016

Non-wetting surface-driven high-aspect-ratio crystalline grain growth for efficient hybrid perovskite solar cells journal, July 2015

NANO-phase SBT-family ferroelectric memories journal, September 1998

Pressure and temperature dependence of the Raman phonons in isotopic γ-CuI journal, December 2002

High-pressure Raman scattering and x-ray diffraction of the relaxor ferroelectric 0.96 Pb ( Zn 1 ∕ 3 Nb 2 ∕ 3 ) O 3 − 0.04 PbTiO 3 journal, April 2005

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains journal, January 2015

Anharmonic effects in light scattering due to optical phonons in silicon journal, August 1983

Influence of pressure and temperature on phonons in molecular chalcogenides: Crystalline As 4 S 4 and S 4 N 4 journal, November 1978

Vibrational spectra of barium-zirconium sulfides journal, May 1993

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Universal features of the equation of state of solids journal, March 1989

Chemical aspects of solution routes to perovskite-phase mixed-metal oxides from metal-organic precursors journal, May 1993

Raman Spectroscopy of Perovskite-Type BaCexZr1−xO3(0≤x≤1) journal, January 1999

Dependence of phonon linewidths in semiconductors on temperature and isotopic composition journal, July 1998

Untersuchungen �ber tern�re Chalkogenide. XI. Versuche zur Darstellung von Thioperowskiten journal, January 1957

Raman and Infrared Spectra of BaTiS3 and BaNbS3 journal, March 1992

Ruby thermometer for cryobaric diamond‐anvil cell journal, May 1986

Quantum-mechanical theory of stress and force journal, September 1985

Chalcogenide Perovskites for Photovoltaics journal, December 2014

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Inelastic-light-scattering study of magnon softening in ErFe O 3 journal, December 1980

Silicate Perovskite journal, May 1992

Sulphides with the GdFeO 3 structure journal, October 1980

Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory journal, August 1995

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells journal, March 1961

The structural diversity of AB S 3 compounds with d 0 electronic configuration for the B -cation journal, June 2014

Fundamentals of Semiconductors book, January 2010

Raman scattering intensities in α-quartz: A first-principles investigation journal, February 2001

Lattice dynamics in perovskite halides CsSn X 3 with X = I , Br , Cl journal, November 2014

Optical properties and electronic structure of amorphous Ge and Si journal, January 1968

Vibrational Normal Modes of theD2h16 Phase of BaCeO3: a Critical Comparison of Force Fields journal, April 1997

High-pressure Raman study of the perovskite BaCeO3 journal, June 1999

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

High-resolution X-ray luminescence extension imaging journal, February 2021

Non-wetting surface-driven high-aspect-ratio crystalline grain growth for efficient hybrid perovskite solar cells text, January 2015

Fundamentals of Semiconductors: Physics and Materials Properties book, January 2005

The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation text, January 2014

Chalcogenide Perovskites- an Emerging Class of Ionic Semiconductors text, January 2016

Band-Gap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides text, January 2018

Doping and Anisotropy–Dependent Electronic Transport in Chalcogenide Perovskite CaZrSe 3 for High Thermoelectric Efficiency journal, July 2019

Chalcogenide Materials and Derivatives for Photovoltaic Applications journal, September 2019

Perovskite Solar Absorbers: Materials by Design journal, March 2018

Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit journal, December 2019

Perovskites with d-block metals for solar energy applications journal, January 2019

Thermal stability study of transition metal perovskite sulfides journal, November 2018

Crystal growth and structural analysis of perovskite chalcogenide BaZrS 3 and Ruddlesden–Popper phase Ba 3 Zr 2 S 7 journal, November 2019

Thermal Stability Study of Transition Metal Perovskite Sulfides text, January 2018

Crystal growth and structural analysis of perovskite chalcogenide BaZrS$_3$ and Ruddlesden-Popper phase Ba$_3$Zr$_2$S$_7$ text, January 2019

Title: Stability and Band-Gap Tuning of the Chalcogenide Perovskite BaZrS₃ in Raman and Optical Investigations at High Pressures

Chalcogenide perovskites – an emerging class of ionic semiconductors
journal, April 2016

Bandgap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides
journal, December 2016

A High-Pressure Raman Study of Mixed Perovskites BaCexZr1−xO3 (0≤x≤1)
journal, February 2000

Effective hydrostatic limits of pressure media for high-pressure crystallographic studies
journal, January 2007

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

The synthesis and crystal structures of some alkaline earth titanium and zirconium sulfides
journal, February 1963

Raman spectroscopy of orthorhombic perovskitelike ${YMnO}_{3}$ and ${LaMnO}_{3}$
journal, February 1998

Why Are There so Few Magnetic Ferroelectrics?
journal, July 2000

Magnetic and vibrational excitations in rare-earth orthoferrites: A Raman scattering study
journal, February 1985

Preparation and crystal structures of some complex sulphides at high pressures
journal, November 1988

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Controllable Sequential Deposition of Planar CH ₃ NH ₃ PbI ₃ Perovskite Films via Adjustable Volume Expansion
journal, May 2015

Lattice effects in magnetoresistive manganese perovskites
journal, March 1998

First-principles calculations of phonons and Raman spectra in monoclinic $CsSnCl_{3}$
journal, February 2015

Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application
journal, January 2016

Non-wetting surface-driven high-aspect-ratio crystalline grain growth for efficient hybrid perovskite solar cells
journal, July 2015

NANO-phase SBT-family ferroelectric memories
journal, September 1998

Pressure and temperature dependence of the Raman phonons in isotopic γ-CuI
journal, December 2002

High-pressure Raman scattering and x-ray diffraction of the relaxor ferroelectric $0.96 Pb ({Zn}_{1 ∕ 3} {Nb}_{2 ∕ 3}) O_{3} − 0.04 {PbTiO}_{3}$
journal, April 2005

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains
journal, January 2015

Anharmonic effects in light scattering due to optical phonons in silicon
journal, August 1983

Influence of pressure and temperature on phonons in molecular chalcogenides: Crystalline ${As}_{4}$ $S_{4}$ and $S_{4}$ $N_{4}$
journal, November 1978

Vibrational spectra of barium-zirconium sulfides
journal, May 1993

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Universal features of the equation of state of solids
journal, March 1989

Chemical aspects of solution routes to perovskite-phase mixed-metal oxides from metal-organic precursors
journal, May 1993

Raman Spectroscopy of Perovskite-Type BaCexZr1−xO3(0≤x≤1)
journal, January 1999

Dependence of phonon linewidths in semiconductors on temperature and isotopic composition
journal, July 1998

Untersuchungen �ber tern�re Chalkogenide. XI. Versuche zur Darstellung von Thioperowskiten
journal, January 1957

Raman and Infrared Spectra of BaTiS3 and BaNbS3
journal, March 1992

Ruby thermometer for cryobaric diamond‐anvil cell
journal, May 1986

Quantum-mechanical theory of stress and force
journal, September 1985

Chalcogenide Perovskites for Photovoltaics
journal, December 2014

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Inelastic-light-scattering study of magnon softening in ErFe $O_{3}$
journal, December 1980

Silicate Perovskite
journal, May 1992

Sulphides with the GdFeO ₃ structure
journal, October 1980

Anharmonic Phonon Lifetimes in Semiconductors from Density-Functional Perturbation Theory
journal, August 1995

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961

The structural diversity of AB S ₃ compounds with d ⁰ electronic configuration for the B -cation
journal, June 2014

Fundamentals of Semiconductors
book, January 2010

Raman scattering intensities in α-quartz: A first-principles investigation
journal, February 2001

Lattice dynamics in perovskite halides $CsSn X_{3}$ with $X = I, Br, Cl$
journal, November 2014

Optical properties and electronic structure of amorphous Ge and Si
journal, January 1968

Vibrational Normal Modes of theD2h16 Phase of BaCeO3: a Critical Comparison of Force Fields
journal, April 1997

High-pressure Raman study of the perovskite BaCeO3
journal, June 1999

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Non-wetting surface-driven high-aspect-ratio crystalline grain growth for efficient hybrid perovskite solar cells
text, January 2015

Fundamentals of Semiconductors: Physics and Materials Properties
book, January 2005

The Structural Diversity of ABS3 Compounds with d0 Electronic Configuration for the B-cation
text, January 2014

Chalcogenide Perovskites- an Emerging Class of Ionic Semiconductors
text, January 2016

Band-Gap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides
text, January 2018

Doping and Anisotropy–Dependent Electronic Transport in Chalcogenide Perovskite CaZrSe ₃ for High Thermoelectric Efficiency
journal, July 2019

Chalcogenide Materials and Derivatives for Photovoltaic Applications
journal, September 2019

Perovskite Solar Absorbers: Materials by Design
journal, March 2018

Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit
journal, December 2019

Perovskites with d-block metals for solar energy applications
journal, January 2019

Thermal stability study of transition metal perovskite sulfides
journal, November 2018

Crystal growth and structural analysis of perovskite chalcogenide BaZrS ₃ and Ruddlesden–Popper phase Ba ₃ Zr ₂ S ₇
journal, November 2019

Thermal Stability Study of Transition Metal Perovskite Sulfides
text, January 2018

Crystal growth and structural analysis of perovskite chalcogenide BaZrS$_3$ and Ruddlesden-Popper phase Ba$_3$Zr$_2$S$_7$
text, January 2019