Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

doi:https://doi.org/10.1063/1.4945561

Title: Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Abstract

Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3 N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discoverymore »« less

Authors:

Caskey, Christopher M. ^[1]; Holder, Aaron ^[2]; Shulda, Sarah ^[3]; Christensen, Steven T. ^[2]; Diercks, David ^[3]; Schwartz, Craig P. ^[4]; Biagioni, David ^[2]; Nordlund, Dennis ^[4]; Kukliansky, Alon ^[5]; Natan, Amir ^[5]; Prendergast, David ^[6]; Orvananos, Bernardo ^[7]; Sun, Wenhao ^[6]; Zhang, Xiuwen ^[8]; Ceder, Gerbrand ^[9]; Ginley, David S. ^[2]; Tumas, William ^[2]; Perkins, John D. ^[2]; Stevanovic, Vladan ^[10]; Pylypenko, Svitlana ^[3] more »

National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States); Larix Chemical Sciences, Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Tel Aviv Univ., Ramat Aviv (Israel)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Colorado, Boulder, CO (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)

Publication Date:: 2016-04-12

Research Org.:: National Renewable Energy Lab. (NREL), Golden, CO (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Institutes of Health (NIH); Univ. of California, Los Angeles, CA (United States). California NanoSystems Inst. (CNSI); National Science Foundation (NSF)

OSTI Identifier:: 1248078

Alternate Identifier(s):: OSTI ID: 1247018; OSTI ID: 1257738; OSTI ID: 1440926

Report Number(s):: NREL/JA-5K00-66167; SLAC-PUB-16560
Journal ID: ISSN 0021-9606

Grant/Contract Number:: AC36-08GO28308; AC02-76SF00515; AC36-99GO10337; AC02-05CH11231; CMMI-1200547; DEAC36-08GO28308

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 14; Related Information: Journal of Chemical Physics; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; crystal structure; x-ray diffraction; tin; polymorphism; x-ray absorption spectroscopy

Citation Formats


                    Caskey, Christopher M., Holder, Aaron, Shulda, Sarah, Christensen, Steven T., Diercks, David, Schwartz, Craig P., Biagioni, David, Nordlund, Dennis, Kukliansky, Alon, Natan, Amir, Prendergast, David, Orvananos, Bernardo, Sun, Wenhao, Zhang, Xiuwen, Ceder, Gerbrand, Ginley, David S., Tumas, William, Perkins, John D., Stevanovic, Vladan, Pylypenko, Svitlana, Lany, Stephan, Richards, Ryan M., and Zakutayev, Andriy. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures.  United States: N. p., 2016. 
        Web.  doi:10.1063/1.4945561.

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                    Caskey, Christopher M., Holder, Aaron, Shulda, Sarah, Christensen, Steven T., Diercks, David, Schwartz, Craig P., Biagioni, David, Nordlund, Dennis, Kukliansky, Alon, Natan, Amir, Prendergast, David, Orvananos, Bernardo, Sun, Wenhao, Zhang, Xiuwen, Ceder, Gerbrand, Ginley, David S., Tumas, William, Perkins, John D., Stevanovic, Vladan, Pylypenko, Svitlana, Lany, Stephan, Richards, Ryan M., & Zakutayev, Andriy. Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures.  United States.  https://doi.org/10.1063/1.4945561

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                    Caskey, Christopher M., Holder, Aaron, Shulda, Sarah, Christensen, Steven T., Diercks, David, Schwartz, Craig P., Biagioni, David, Nordlund, Dennis, Kukliansky, Alon, Natan, Amir, Prendergast, David, Orvananos, Bernardo, Sun, Wenhao, Zhang, Xiuwen, Ceder, Gerbrand, Ginley, David S., Tumas, William, Perkins, John D., Stevanovic, Vladan, Pylypenko, Svitlana, Lany, Stephan, Richards, Ryan M., and Zakutayev, Andriy. Tue .  
        "Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures".  United States.  https://doi.org/10.1063/1.4945561.  https://www.osti.gov/servlets/purl/1248078.

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@article{osti_1248078,

  title        = {Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures},

  author       = {Caskey, Christopher M. and Holder, Aaron and Shulda, Sarah and Christensen, Steven T. and Diercks, David and Schwartz, Craig P. and Biagioni, David and Nordlund, Dennis and Kukliansky, Alon and Natan, Amir and Prendergast, David and Orvananos, Bernardo and Sun, Wenhao and Zhang, Xiuwen and Ceder, Gerbrand and Ginley, David S. and Tumas, William and Perkins, John D. and Stevanovic, Vladan and Pylypenko, Svitlana and Lany, Stephan and Richards, Ryan M. and Zakutayev, Andriy},

  abstractNote = {Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for these studies, since even simple binary non-ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here, we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is N-deficient SnN with tin in the mixed ii/iv valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3 N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of metastable materials. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials.},

  doi          = {10.1063/1.4945561},

  url          = {https://www.osti.gov/biblio/1248078},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 14,

  volume       = 144,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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Transparent Conducting Oxides
journal, August 2000

Ginley, David S.; Bright, Clark
MRS Bulletin, Vol. 25, Issue 8
https://doi.org/10.1557/mrs2000.256

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

Oganov, Artem R.; Glass, Colin W.
The Journal of Chemical Physics, Vol. 124, Issue 24
https://doi.org/10.1063/1.2210932

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

Meredig, B.; Agrawal, A.; Kirklin, S.
Physical Review B, Vol. 89, Issue 9
https://doi.org/10.1103/PhysRevB.89.094104

Critical Size of a Nano SnO ₂ Electrode for Li-Secondary Battery
journal, June 2005

Kim, Chunjoong; Noh, Mijung; Choi, Myungsuk
Chemistry of Materials, Vol. 17, Issue 12
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The first ternary tin(ii) nitride: NaSnN
journal, January 2005

Watney, Nicholas S. P.; Gál, Zoltán A.; Webster, Matthew D. S.
Chemical Communications, Issue 33
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Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006

Fischer, Christopher C.; Tibbetts, Kevin J.; Morgan, Dane
Nature Materials, Vol. 5, Issue 8
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Works referencing / citing this record:

Enhancement of the Yield of Ammonia by Hydrogen‐Sink Effect during Plasma Catalysis
journal, December 2019

Shah, Javishk; Gorky, Fnu; Psarras, Peter
ChemCatChem, Vol. 12, Issue 4
https://doi.org/10.1002/cctc.201901769

Electronic Structure and Defect Physics of Tin Sulfides: SnS, ${Sn}_{2} S_{3}$ , and $Sn S_{2}$
journal, July 2016

Kumagai, Yu; Burton, Lee A.; Walsh, Aron
Physical Review Applied, Vol. 6, Issue 1
https://doi.org/10.1103/physrevapplied.6.014009

Instability in CH3NH3PbI3 perovskite solar cells due to elemental migration and chemical composition changes
journal, November 2017

Ahmad, Zubair; Najeeb, Mansoor Ani; Shakoor, R. A.
Scientific Reports, Vol. 7, Issue 1
https://doi.org/10.1038/s41598-017-15841-4

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Title: Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Abstract

Citation Formats

All-electron GW quasiparticle band structures of group 14 nitride compounds journal, July 2014

Thin film synthesis and properties of copper nitride, a metastable semiconductor journal, January 2014

High-efficiency photocatalytic activity of type II SnO/Sn 3 O 4 heterostructures via interfacial charge transfer journal, January 2014

Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films journal, December 2013

Hexagonal A B C Semiconductors as Ferroelectrics journal, October 2012

Perspective: Crystal structure prediction at high pressures journal, January 2014

Non-stoichiometry and Antiferromagnetic Phase Transition of NaCl-type CrN Thin Films Prepared by Reactive Sputtering journal, January 1996

Selective Preparation of SnO 2 and SnO Crystals with Controlled Morphologies in an Aqueous Solution System journal, September 2006

New developments in evolutionary structure prediction algorithm USPEX journal, April 2013

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids journal, February 2013

Non-equilibrium alloying controls optoelectronic properties in Cu 2 O thin films for photovoltaic absorber applications journal, March 2015

Ab initio random structure searching journal, January 2011

Phosphorescent Decay Time of Matrix‐Isolated GeO, GeS, SnO, and SnS, and the Lifetime of the Cameron Bands of CO‐Type Diatomics journal, November 1970

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

Combinatorial insights into doping control and transport properties of zinc tin nitride journal, January 2015

Self-regulated growth and tunable properties of CuSbS2 solar absorbers journal, January 2015

Tunable multifunctional topological insulators in ternary Heusler compounds journal, May 2010

A theoretical study of SnF 2+ , SnCl 2+ , and SnO 2+ and their experimental search journal, October 2012

Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys journal, November 2014

A fingerprint based metric for measuring similarities of crystalline structures journal, January 2016

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds journal, March 2015

What factors determine cation coordination numbers? journal, December 1988

Physical properties of reactive sputtered tin-nitride thin films journal, December 1998

Radiative lifetime of the A 2Σ+ state of SnF journal, January 1979

Nano-structured CrN/CNx multilayer films deposited by magnetron sputtering journal, November 2008

Global space-group optimization problem: Finding the stablest crystal structure without constraints journal, March 2007

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures journal, February 2012

Guiding the experimental discovery of magnesium alloys journal, August 2011

Enhancing the efficiency of SnS solar cells via band-offset engineering with a zinc oxysulfide buffer layer journal, February 2013

Nano-particle thin films of tin oxides journal, July 2007

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach journal, June 2013

Synthesis, photocatalytic and antimicrobial properties of SnO2, SnS2 and SnO2/SnS2 nanostructure journal, August 2015

Strong optical absorption in CuTaN2 nitride delafossite journal, January 2013

In vitro comparison of effects of topical stannic fluoride and stannous fluoride solutions on enamel solubility journal, July 1964

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

Matrix Isolation Studies of Group IV Oxides. III. Infrared Spectra and Structures of SnO, Sn 2 O 2 , Sn 3 O 3 , and Sn 4 O 4 journal, August 1970

Magnetic interactions of Cr − Cr and Co − Co impurity pairs in ZnO within a band-gap corrected density functional approach journal, June 2008

XPS analysis of aluminum nitride films deposited by plasma source molecular beam epitaxy journal, September 2008

From the computer to the laboratory: materials discovery and design using first-principles calculations journal, May 2012

A review of the effects of stannous fluoride on gingivitis journal, January 2006

Photocatalytic hydrogen evolution over CuCrO2 journal, March 2006

Orthorhombic A B C Semiconductors as Antiferroelectrics journal, January 2013

Preparation of tin nitride via an amide-imide intermediate journal, May 1992

Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx(x = 1,2) architectures journal, January 2012

Design of Semiconducting Tetrahedral Mn 1 − x Zn x O Alloys and Their Application to Solar Water Splitting journal, May 2015

Prediction of A 2 B X 4 metal-chalcogenide compounds via first-principles thermodynamics journal, July 2012

Sn3N4, ein Zinn(IV)-nitrid - Synthese und erste Strukturbestimmung einer binären Zinn-Stickstoff-Verbindung journal, September 1999

Ambipolar Oxide Thin-Film Transistor journal, July 2011

Packing of tetrahedral EX4 molecules with E = C, Si, Ge, Sn, Pb and X = F, Cl, Br, I journal, January 2008

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights journal, January 2010

Sampling Polymorphs of Ionic Solids using Random Superlattices journal, February 2016

Assessing the Accuracy of Metadynamics † journal, April 2005

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal, July 2013

Tuning Carbon-Based Fuel Cell Catalyst Support Structures via Nitrogen Functionalization. I. Investigation of Structural and Compositional Modification of Highly Oriented Pyrolytic Graphite Model Catalyst Supports as a Function of Nitrogen Implantation Dose journal, May 2011

Non-equilibrium deposition of phase pure Cu 2 O thin films at reduced growth temperature journal, February 2014

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal, September 2013

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena journal, May 2010

Semiconducting properties of spinel tin nitride and other IV 3 N 4 polymorphs journal, January 2015

Anisotropic Anomalies of Thermoelectric Transport Properties and Electronic Structures in Layered Complex Nitrides AMN 2 (A = Na, Cu; M = Ta, Nb) journal, October 2015

Electronic structure and electric-field gradients of crystalline Sn(II) and Sn(IV) compounds journal, October 1991

Zn–Ni–Co–O wide-band-gap p-type conductive oxides with high work functions journal, August 2011

Structural and Optoelectronic Characterization of RF Sputtered ZnSnN 2 journal, February 2013

Photoelectrochemical characterisation of indium nitride and tin nitride in aqueous solution journal, August 2002

Experimental Synthesis and Properties of Metastable CuNbN 2 and Theoretical Extension to Other Ternary Copper Nitrides journal, August 2014

Development and application of an instrument for spatially resolved Seebeck coefficient measurements journal, May 2013

Crystal structure prediction using the minima hopping method journal, December 2010

Towards the computational design of solid catalysts journal, April 2009

Room temperature ozone sensing properties of p-type CuCrO2 nanocrystals journal, December 2009

Growth and Characterization of Tin Disulfide Single Crystals journal, June 2006

Tin Oxide—Sn3O4 journal, August 1967

Transparent Conducting Oxides journal, August 2000

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

Combinatorial screening for new materials in unconstrained composition space with machine learning journal, March 2014

Critical Size of a Nano SnO 2 Electrode for Li-Secondary Battery journal, June 2005

The first ternary tin(ii) nitride: NaSnN journal, January 2005

Predicting crystal structure by merging data mining with quantum mechanics journal, July 2006

Enhancement of the Yield of Ammonia by Hydrogen‐Sink Effect during Plasma Catalysis journal, December 2019

All-electron GW quasiparticle band structures of group 14 nitride compounds
journal, July 2014

Thin film synthesis and properties of copper nitride, a metastable semiconductor
journal, January 2014

High-efficiency photocatalytic activity of type II SnO/Sn ₃ O ₄ heterostructures via interfacial charge transfer
journal, January 2014

Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films
journal, December 2013

Hexagonal $A B C$ Semiconductors as Ferroelectrics
journal, October 2012

Perspective: Crystal structure prediction at high pressures
journal, January 2014

Non-stoichiometry and Antiferromagnetic Phase Transition of NaCl-type CrN Thin Films Prepared by Reactive Sputtering
journal, January 1996

Selective Preparation of SnO ₂ and SnO Crystals with Controlled Morphologies in an Aqueous Solution System
journal, September 2006

New developments in evolutionary structure prediction algorithm USPEX
journal, April 2013

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
journal, February 2013

Non-equilibrium alloying controls optoelectronic properties in Cu ₂ O thin films for photovoltaic absorber applications
journal, March 2015

Ab initio random structure searching
journal, January 2011

Phosphorescent Decay Time of Matrix‐Isolated GeO, GeS, SnO, and SnS, and the Lifetime of the Cameron Bands of CO‐Type Diatomics
journal, November 1970

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

Combinatorial insights into doping control and transport properties of zinc tin nitride
journal, January 2015

Self-regulated growth and tunable properties of CuSbS2 solar absorbers
journal, January 2015

Tunable multifunctional topological insulators in ternary Heusler compounds
journal, May 2010

A theoretical study of SnF ²⁺ , SnCl ²⁺ , and SnO ²⁺ and their experimental search
journal, October 2012

Non-equilibrium synthesis, structure, and opto-electronic properties of Cu2−2x Zn x O alloys
journal, November 2014

A fingerprint based metric for measuring similarities of crystalline structures
journal, January 2016

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds
journal, March 2015

What factors determine cation coordination numbers?
journal, December 1988

Physical properties of reactive sputtered tin-nitride thin films
journal, December 1998

Radiative lifetime of the A 2Σ+ state of SnF
journal, January 1979

Nano-structured CrN/CNx multilayer films deposited by magnetron sputtering
journal, November 2008

Global space-group optimization problem: Finding the stablest crystal structure without constraints
journal, March 2007

Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures
journal, February 2012

Guiding the experimental discovery of magnesium alloys
journal, August 2011

Enhancing the efficiency of SnS solar cells via band-offset engineering with a zinc oxysulfide buffer layer
journal, February 2013

Nano-particle thin films of tin oxides
journal, July 2007

Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach
journal, June 2013

Synthesis, photocatalytic and antimicrobial properties of SnO2, SnS2 and SnO2/SnS2 nanostructure
journal, August 2015

Strong optical absorption in CuTaN2 nitride delafossite
journal, January 2013

In vitro comparison of effects of topical stannic fluoride and stannous fluoride solutions on enamel solubility
journal, July 1964

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

Matrix Isolation Studies of Group IV Oxides. III. Infrared Spectra and Structures of SnO, Sn ₂ O ₂ , Sn ₃ O ₃ , and Sn ₄ O ₄
journal, August 1970

Magnetic interactions of $Cr − Cr$ and $Co − Co$ impurity pairs in $ZnO$ within a band-gap corrected density functional approach
journal, June 2008

XPS analysis of aluminum nitride films deposited by plasma source molecular beam epitaxy
journal, September 2008

From the computer to the laboratory: materials discovery and design using first-principles calculations
journal, May 2012

A review of the effects of stannous fluoride on gingivitis
journal, January 2006

Photocatalytic hydrogen evolution over CuCrO2
journal, March 2006

Orthorhombic $A B C$ Semiconductors as Antiferroelectrics
journal, January 2013

Preparation of tin nitride via an amide-imide intermediate
journal, May 1992

Visible-light-driven photocatalytic and photoelectrochemical properties of porous SnSx(x = 1,2) architectures
journal, January 2012

Design of Semiconducting Tetrahedral ${Mn}_{1 - x} {Zn}_{x} O$ Alloys and Their Application to Solar Water Splitting
journal, May 2015

Prediction of $A_{2} B X_{4}$ metal-chalcogenide compounds via first-principles thermodynamics
journal, July 2012

Sn3N4, ein Zinn(IV)-nitrid - Synthese und erste Strukturbestimmung einer binären Zinn-Stickstoff-Verbindung
journal, September 1999

Ambipolar Oxide Thin-Film Transistor
journal, July 2011

Packing of tetrahedral EX4 molecules with E = C, Si, Ge, Sn, Pb and X = F, Cl, Br, I
journal, January 2008

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights
journal, January 2010

Sampling Polymorphs of Ionic Solids using Random Superlattices
journal, February 2016

Assessing the Accuracy of Metadynamics ^†
journal, April 2005

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

Tuning Carbon-Based Fuel Cell Catalyst Support Structures via Nitrogen Functionalization. I. Investigation of Structural and Compositional Modification of Highly Oriented Pyrolytic Graphite Model Catalyst Supports as a Function of Nitrogen Implantation Dose
journal, May 2011

Non-equilibrium deposition of phase pure Cu ₂ O thin films at reduced growth temperature
journal, February 2014

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013

Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena
journal, May 2010

Semiconducting properties of spinel tin nitride and other IV ₃ N ₄ polymorphs
journal, January 2015

Anisotropic Anomalies of Thermoelectric Transport Properties and Electronic Structures in Layered Complex Nitrides AMN ₂ (A = Na, Cu; M = Ta, Nb)
journal, October 2015

Electronic structure and electric-field gradients of crystalline Sn(II) and Sn(IV) compounds
journal, October 1991

Zn–Ni–Co–O wide-band-gap p-type conductive oxides with high work functions
journal, August 2011

Structural and Optoelectronic Characterization of RF Sputtered ZnSnN ₂
journal, February 2013

Photoelectrochemical characterisation of indium nitride and tin nitride in aqueous solution
journal, August 2002

Experimental Synthesis and Properties of Metastable CuNbN ₂ and Theoretical Extension to Other Ternary Copper Nitrides
journal, August 2014

Development and application of an instrument for spatially resolved Seebeck coefficient measurements
journal, May 2013

Crystal structure prediction using the minima hopping method
journal, December 2010

Towards the computational design of solid catalysts
journal, April 2009

Room temperature ozone sensing properties of p-type CuCrO2 nanocrystals
journal, December 2009

Growth and Characterization of Tin Disulfide Single Crystals
journal, June 2006

Tin Oxide—Sn3O4
journal, August 1967

Transparent Conducting Oxides
journal, August 2000

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

Combinatorial screening for new materials in unconstrained composition space with machine learning
journal, March 2014

Critical Size of a Nano SnO ₂ Electrode for Li-Secondary Battery
journal, June 2005

The first ternary tin(ii) nitride: NaSnN
journal, January 2005

Predicting crystal structure by merging data mining with quantum mechanics
journal, July 2006

Enhancement of the Yield of Ammonia by Hydrogen‐Sink Effect during Plasma Catalysis
journal, December 2019

Electronic Structure and Defect Physics of Tin Sulfides: SnS, ${Sn}_{2} S_{3}$ , and $Sn S_{2}$
journal, July 2016

Instability in CH3NH3PbI3 perovskite solar cells due to elemental migration and chemical composition changes
journal, November 2017