Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Du, Mao -Hua; Singh, David J.; Zhang, Lijun; Li, Yuwei; Xu, Qiaoling; Ma, Yanming; Zheng, Weitao

doi:10.1039/C6TC00996D

Title: Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Abstract

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn₂O₃ (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn₂O₃ and BaSn₂O₃, which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO₃ tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn₂O₃) to 3.15 (SrSn₂O₃) eV, and hole effective masses ranging from 0.87 (BaSn₂O₃) to above 6.0 (SrSn₂O₃) m₀. Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. Lastly, this suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaicmore » absorbers.« less

Authors:

Du, Mao -Hua ^[1]; Singh, David J. ^[2]; Zhang, Lijun ^[3]; Li, Yuwei ^[3]; Xu, Qiaoling ^[3]; Ma, Yanming ^[3]; Zheng, Weitao ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)
Jilin Univ., Changchun (China)

Publication Date:: Tue Apr 19 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1263854

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry C

Additional Journal Information:: Journal Volume: 4; Journal Issue: 20; Journal ID: ISSN 2050-7526

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Du, Mao -Hua, Singh, David J., Zhang, Lijun, Li, Yuwei, Xu, Qiaoling, Ma, Yanming, and Zheng, Weitao. Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity.  United States: N. p., 2016. 
Web.  doi:10.1039/C6TC00996D.

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                    Du, Mao -Hua, Singh, David J., Zhang, Lijun, Li, Yuwei, Xu, Qiaoling, Ma, Yanming, & Zheng, Weitao. Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity.  United States.  https://doi.org/10.1039/C6TC00996D

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                    Du, Mao -Hua, Singh, David J., Zhang, Lijun, Li, Yuwei, Xu, Qiaoling, Ma, Yanming, and Zheng, Weitao. Tue .  
"Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity".  United States.  https://doi.org/10.1039/C6TC00996D.  https://www.osti.gov/servlets/purl/1263854.

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@article{osti_1263854,

  title        = {Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity},

  author       = {Du, Mao -Hua and Singh, David J. and Zhang, Lijun and Li, Yuwei and Xu, Qiaoling and Ma, Yanming and Zheng, Weitao},

  abstractNote = {Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn2O3 (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn2O3 and BaSn2O3, which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO3 tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn2O3) to 3.15 (SrSn2O3) eV, and hole effective masses ranging from 0.87 (BaSn2O3) to above 6.0 (SrSn2O3) m0. Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. Lastly, this suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaic absorbers.},

  doi          = {10.1039/C6TC00996D},

  journal      = {Journal of Materials Chemistry C},

  number       = 20,

  volume       = 4,

  place        = {United States},

  year         = {Tue Apr 19 00:00:00 EDT 2016},

  month        = {Tue Apr 19 00:00:00 EDT 2016}

}

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Title: Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

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A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds journal, March 1998

P-type electrical conduction in transparent thin films of CuAlO2 journal, October 1997

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model journal, January 2011

Identification and design principles of low hole effective mass p-type transparent conducting oxides journal, August 2013

Defect physics of the CuInSe 2 chalcopyrite semiconductor journal, April 1998

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites journal, May 2015

Prospects of wide-gap chalcopyrites for thin film photovoltaic modules journal, December 1997

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites journal, October 2012

Degenerate p-type conductivity in wide-gap LaCuOS1−xSex (x=0–1) epitaxial films journal, February 2003

Single-atomic-layered quantum wells built in wide-gap semiconductors Ln CuO Ch ( L n = lanthanide , C h = chalcogen ) journal, April 2004

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe journal, January 2014

p-channel thin-film transistor using p-type oxide semiconductor, SnO journal, July 2008

Tin monoxide as an s-orbital-based p-type oxide semiconductor: Electronic structures and TFT application journal, September 2009

Enhancement of p-type mobility in tin monoxide by native defects journal, May 2013

Highly Robust Transparent and Conductive Gas Diffusion Barriers Based on Tin Oxide journal, August 2015

Transparent p-type SnOx thin film transistors produced by reactive rf magnetron sputtering followed by low temperature annealing journal, August 2010

Record Mobility in Transparent p-Type Tin Monoxide Films and Devices by Phase Engineering journal, May 2013

Ambipolar Oxide Thin-Film Transistor journal, July 2011

Bipolar Conduction in SnO Thin Films journal, January 2011

The origin of the electron distribution in SnO journal, January 2001

An ab-initio study of the rôle of lone pairs in the structure and insulator–metal transition in SnO and PbO journal, April 2002

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory journal, December 2004

The First Oxostannate(II): K2Sn2O3 journal, June 1978

Über Oxostannate(II), IV [1] Zur Kenntnis von Rb2SnO2 und K2SnO2 [2] / On Oxostannates(II), IV Rb2SnO2 and K2SnO2 journal, June 1982

Crystal structure prediction via particle-swarm optimization journal, September 2010

CALYPSO: A method for crystal structure prediction journal, October 2012

First-principles structural design of superhard materials journal, March 2013

Superhard BC 3 in Cubic Diamond Structure journal, January 2015

Direct Band Gap Silicon Allotropes journal, July 2014

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

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

Generalized Gradient Approximation Made Simple journal, October 1996

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

Influence of the exchange screening parameter on the performance of screened hybrid functionals journal, December 2006

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

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

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies journal, March 2012

Optical Properties of Annealed Tin(II) Oxide in Different Ambients journal, March 1993

Electronic structure and properties of Cu 2 O journal, September 1997

2DEGs at Perovskite Interfaces between KTaO3 or KNbO3 and Stannates journal, March 2014

Strain effects on the band gap and optical properties of perovskite SrSnO 3 and BaSnO 3 journal, January 2014

Tuning optical properties of transparent conducting barium stannate by dimensional reduction journal, January 2015

Superconductivity at 38 K in the Iron Arsenide ( Ba 1 − x K x ) Fe 2 As 2 journal, September 2008

First-principles calculations of native defects in tin monoxide journal, November 2006

Understanding the defect chemistry of tin monoxide journal, January 2013

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

An ultrasensitive molybdenum-based double-heterojunction phototransistor text, January 2021

CALYPSO: a method for crystal structure prediction text, January 2012

2DEGs at perovskite interfaces between KTaO3 or KNbO3 and stannates text, January 2013

Rational design of new phases of tin monosulfide by first-principles structure searches journal, August 2018

Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance journal, January 2019

Transparent conducting materials discovery using high-throughput computing journal, June 2019

Tin( ii ) thiocyanate Sn(NCS) 2 – a wide band gap coordination polymer semiconductor with a 2D structure journal, January 2019

Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles journal, March 2018

Dopability of divalent tin containing phosphates for p -type transparent conductors journal, December 2019

Optical and Electronic Properties of Doped $p$-type CuI: Explanation of Transparent Conductivity from First Principles text, January 2018

Semiconductor-based Photocatalytic Hydrogen Generation
journal, November 2010

Transparent Conducting Oxides
journal, August 2000

All-Oxide Photovoltaics
journal, December 2012

p -type conductivity in CuCr1−xMgxO2 films and powders
journal, June 2001

A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
journal, March 1998

P-type electrical conduction in transparent thin films of CuAlO2
journal, October 1997

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model
journal, January 2011

Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013

Defect physics of the ${CuInSe}_{2}$ chalcopyrite semiconductor
journal, April 1998

Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
journal, May 2015

Prospects of wide-gap chalcopyrites for thin film photovoltaic modules
journal, December 1997

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012

Degenerate p-type conductivity in wide-gap LaCuOS1−xSex (x=0–1) epitaxial films
journal, February 2003

Single-atomic-layered quantum wells built in wide-gap semiconductors $Ln CuO Ch$ $(L n = lanthanide,$ $C h = chalcogen)$
journal, April 2004

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe
journal, January 2014

p-channel thin-film transistor using p-type oxide semiconductor, SnO
journal, July 2008

Tin monoxide as an s-orbital-based p-type oxide semiconductor: Electronic structures and TFT application
journal, September 2009

Enhancement of p-type mobility in tin monoxide by native defects
journal, May 2013

Highly Robust Transparent and Conductive Gas Diffusion Barriers Based on Tin Oxide
journal, August 2015

Transparent p-type SnOx thin film transistors produced by reactive rf magnetron sputtering followed by low temperature annealing
journal, August 2010

Record Mobility in Transparent p-Type Tin Monoxide Films and Devices by Phase Engineering
journal, May 2013

Ambipolar Oxide Thin-Film Transistor
journal, July 2011

Bipolar Conduction in SnO Thin Films
journal, January 2011

The origin of the electron distribution in SnO
journal, January 2001

An ab-initio study of the rôle of lone pairs in the structure and insulator–metal transition in SnO and PbO
journal, April 2002

Electronic structures of rocksalt, litharge, and herzenbergite SnO by density functional theory
journal, December 2004

The First Oxostannate(II): K2Sn2O3
journal, June 1978

Über Oxostannate(II), IV [1] Zur Kenntnis von Rb2SnO2 und K2SnO2 [2] / On Oxostannates(II), IV Rb2SnO2 and K2SnO2
journal, June 1982

Crystal structure prediction via particle-swarm optimization
journal, September 2010

CALYPSO: A method for crystal structure prediction
journal, October 2012

First-principles structural design of superhard materials
journal, March 2013

Superhard ${BC}_{3}$ in Cubic Diamond Structure
journal, January 2015

Direct Band Gap Silicon Allotropes
journal, July 2014

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

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

Generalized Gradient Approximation Made Simple
journal, October 1996

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

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

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

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

Optical Properties of Annealed Tin(II) Oxide in Different Ambients
journal, March 1993

Electronic structure and properties of ${Cu}_{2} O$
journal, September 1997

2DEGs at Perovskite Interfaces between KTaO3 or KNbO3 and Stannates
journal, March 2014

Strain effects on the band gap and optical properties of perovskite SrSnO ₃ and BaSnO ₃
journal, January 2014

Tuning optical properties of transparent conducting barium stannate by dimensional reduction
journal, January 2015

Superconductivity at 38 K in the Iron Arsenide $({Ba}_{1 - x} K_{x}) {Fe}_{2} {As}_{2}$
journal, September 2008

First-principles calculations of native defects in tin monoxide
journal, November 2006

Understanding the defect chemistry of tin monoxide
journal, January 2013

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

An ultrasensitive molybdenum-based double-heterojunction phototransistor
text, January 2021

CALYPSO: a method for crystal structure prediction
text, January 2012

2DEGs at perovskite interfaces between KTaO3 or KNbO3 and stannates
text, January 2013

Rational design of new phases of tin monosulfide by first-principles structure searches
journal, August 2018

Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance
journal, January 2019

Transparent conducting materials discovery using high-throughput computing
journal, June 2019

Tin( ii ) thiocyanate Sn(NCS) ₂ – a wide band gap coordination polymer semiconductor with a 2D structure
journal, January 2019

Optical and electronic properties of doped $p$ -type CuI: Explanation of transparent conductivity from first principles
journal, March 2018

Dopability of divalent tin containing phosphates for $p$ -type transparent conductors
journal, December 2019

Optical and Electronic Properties of Doped $p$-type CuI: Explanation of Transparent Conductivity from First Principles
text, January 2018