skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys

Abstract

Despite extensive research, much of PbSnTeSe alloying space is unexplored. High-throughput bulk synthesis augments literature with high-resolution (121 sample) property maps.

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Colorado School of Mines, Golden, USA
Publication Date:
Sponsoring Org.:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
OSTI Identifier:
1493504
Grant/Contract Number:  
1428-1737
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Molecular Systems Design & Engineering
Additional Journal Information:
Journal Name: Molecular Systems Design & Engineering Journal Volume: 4 Journal Issue: 2; Journal ID: ISSN 2058-9689
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Ortiz, Brenden R., Adamczyk, Jesse M., Gordiz, Kiarash, Braden, Tara, and Toberer, Eric S. Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys. United Kingdom: N. p., 2019. Web. doi:10.1039/C8ME00073E.
Ortiz, Brenden R., Adamczyk, Jesse M., Gordiz, Kiarash, Braden, Tara, & Toberer, Eric S. Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys. United Kingdom. doi:10.1039/C8ME00073E.
Ortiz, Brenden R., Adamczyk, Jesse M., Gordiz, Kiarash, Braden, Tara, and Toberer, Eric S. Mon . "Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys". United Kingdom. doi:10.1039/C8ME00073E.
@article{osti_1493504,
title = {Towards the high-throughput synthesis of bulk materials: thermoelectric PbTe–PbSe–SnTe–SnSe alloys},
author = {Ortiz, Brenden R. and Adamczyk, Jesse M. and Gordiz, Kiarash and Braden, Tara and Toberer, Eric S.},
abstractNote = {Despite extensive research, much of PbSnTeSe alloying space is unexplored. High-throughput bulk synthesis augments literature with high-resolution (121 sample) property maps.},
doi = {10.1039/C8ME00073E},
journal = {Molecular Systems Design & Engineering},
number = 2,
volume = 4,
place = {United Kingdom},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8ME00073E

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

�ber Struktur und Eigenschaften der Halbmetalle. XIV. Mischkristallsysteme zwischen halbleitenden Chalkogeniden der vierten Hauptgruppe
journal, November 1961

  • Krebs, H.; Gr�n, K.; Kallen, D.
  • Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 312, Issue 5-6
  • DOI: 10.1002/zaac.19613120510

Combinatorial Materials Science and Catalysis
journal, September 1999


Combining alloy scattering of phonons and resonant electronic levels to reach a high thermoelectric figure of merit in PbTeSe and PbTeS alloys
journal, January 2011

  • Jaworski, Christopher M.; Wiendlocha, Bartlomiej; Jovovic, Vladimir
  • Energy & Environmental Science, Vol. 4, Issue 10
  • DOI: 10.1039/c1ee01895g

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
journal, January 2011

  • Hautier, Geoffroy; Jain, Anubhav; Chen, Hailong
  • Journal of Materials Chemistry, Vol. 21, Issue 43
  • DOI: 10.1039/c1jm12216a

Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016


Thermoelectric transport properties of Pb–Sn–Te–Se system
journal, December 2017


Nano-microstructural control of phonon engineering for thermoelectric energy harvesting
journal, March 2018

  • Liu, Zihang; Mao, Jun; Liu, Te-Huan
  • MRS Bulletin, Vol. 43, Issue 3
  • DOI: 10.1557/mrs.2018.7

High-throughput exploration of thermoelectric and mechanical properties of amorphous NbO 2 with transition metal additions
journal, July 2016

  • Music, Denis; Geyer, Richard W.; Hans, Marcus
  • Journal of Applied Physics, Vol. 120, Issue 4
  • DOI: 10.1063/1.4959608

Combinatorial synthesis and high throughput evaluation of thermoelectric power factor in Mg–Si–Ge ternary compounds
journal, November 2007


Nanomaterials of the Topological Crystalline Insulators, Pb 1– x Sn x Te and Pb 1– x Sn x Se
journal, October 2015

  • Saghir, M.; Sanchez, A. M.; Hindmarsh, S. A.
  • Crystal Growth & Design, Vol. 15, Issue 11
  • DOI: 10.1021/acs.cgd.5b00577

Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
journal, September 1963


The Thermoelectric Figure of Merit and its Relation to Thermoelectric Generators†
journal, July 1959


Development of a high-throughput thermoelectric screening tool for combinatorial thin film libraries
journal, November 2007


Design of nitride semiconductors for solar energy conversion
journal, January 2016

  • Zakutayev, Andriy
  • Journal of Materials Chemistry A, Vol. 4, Issue 18
  • DOI: 10.1039/C5TA09446A

Combinatorial synthesis and high throughput evaluation of functional oxides-A integrated materials chip approach
journal, November 1998


Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles
journal, June 2004


High-Throughput Screening for Combinatorial Thin-Film Library of Thermoelectric Materials
journal, March 2008

  • Watanabe, Masaki; Kita, Takuji; Fukumura, Tomoteru
  • Journal of Combinatorial Chemistry, Vol. 10, Issue 2
  • DOI: 10.1021/cc700094a

Combinatorial sputtering of Ga-doped (Zn,Mg)O for contact applications in solar cells
journal, January 2017

  • Rajbhandari, Pravakar P.; Bikowski, André; Perkins, John D.
  • Solar Energy Materials and Solar Cells, Vol. 159
  • DOI: 10.1016/j.solmat.2016.09.003

Automated Search for New Thermoelectric Materials: The Case of LiZnSb
journal, September 2006

  • Madsen, Georg K. H.
  • Journal of the American Chemical Society, Vol. 128, Issue 37
  • DOI: 10.1021/ja062526a

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts
journal, October 2003

  • Strasser, Peter; Fan, Qun; Devenney, Martin
  • The Journal of Physical Chemistry B, Vol. 107, Issue 40
  • DOI: 10.1021/jp030508z

The Electrolyte Genome project: A big data approach in battery materials discovery
journal, June 2015


Alloy catalysts designed from first principles
journal, October 2004

  • Greeley, Jeff; Mavrikakis, Manos
  • Nature Materials, Vol. 3, Issue 11
  • DOI: 10.1038/nmat1223

The Four Quasibinary Phase Diagrams of the Quasiternary System (Hg,Pb) (Se,Te)
journal, January 1986


Combinatorial discovery of metal co-catalysts for the carbonylation of phenol
journal, November 2003


Anomalous Band Gap Evolution from Band Inversion in Pb 1− x Sn x Te Nanocrystals
journal, April 2009

  • Arachchige, Indika U.; Kanatzidis, Mercouri G.
  • Nano Letters, Vol. 9, Issue 4
  • DOI: 10.1021/nl8037757

Efficient Computational Screening of Organic Polymer Photovoltaics
journal, April 2013

  • Kanal, Ilana Y.; Owens, Steven G.; Bechtel, Jonathon S.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 10
  • DOI: 10.1021/jz400215j

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Electrical properties of crystalline PbxSn1−xTe0.5Se0.5 thin films
journal, February 2010


Lead telluride alloy thermoelectrics
journal, November 2011


Phase relations in the system Pb-Sn-Se
journal, December 1971

  • Zlomanov, Vladimir P.; White, William B.; Roy, Rustum
  • Metallurgical Transactions, Vol. 2, Issue 1
  • DOI: 10.1007/BF02662646

Topological crystalline insulators in the SnTe material class
journal, January 2012

  • Hsieh, Timothy H.; Lin, Hsin; Liu, Junwei
  • Nature Communications, Vol. 3, Article No. 982
  • DOI: 10.1038/ncomms1969

Density functional theory in surface chemistry and catalysis
journal, January 2011

  • Norskov, J. K.; Abild-Pedersen, F.; Studt, F.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 3
  • DOI: 10.1073/pnas.1006652108

Anomalous Thermoelectric Power as Evidence for Two-Valence Bands in SnTe
journal, July 1963


High throughput growth and characterization of thin film materials
journal, September 2013


Hydrochemical synthesis, structure, semiconductor properties of films of substitutional Pb1−xSnxSe solid solutions
journal, June 2012


Lead-free thermoelectrics: promising thermoelectric performance in p-type SnTe1−xSex system
journal, January 2014

  • Banik, Ananya; Biswas, Kanishka
  • Journal of Materials Chemistry A, Vol. 2, Issue 25
  • DOI: 10.1039/c4ta01333f

Effect of tin content on thermoelectric properties of p-type lead tin telluride
journal, June 2000

  • Orihashi, M.; Noda, Y.; Chen, L.-D.
  • Journal of Physics and Chemistry of Solids, Vol. 61, Issue 6, p. 919-923
  • DOI: 10.1016/S0022-3697(99)00384-4

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe
journal, October 2017


Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
journal, January 2016

  • Deng, Zeyu; Wei, Fengxia; Sun, Shijing
  • Journal of Materials Chemistry A, Vol. 4, Issue 31
  • DOI: 10.1039/C6TA05817E

Electrical and thermal transport properties of Pb 1−x Sn x Se solid solution thermoelectric materials
journal, January 2015

  • Wu, Chao-Feng; Wei, Tian-Ran; Li, Jing-Feng
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 19
  • DOI: 10.1039/C4CP06021K

Thermoelectric properties of p-type PbTe-PbSe alloys
journal, September 1972


Hall coefficient and mobility in Pb 1 x Sn x Te with high carrier densities
journal, November 1974


TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++
journal, February 2018


Optimization of scintillation performance via a combinatorial multi-element co-doping strategy: Application to NaI:Tl
journal, August 2015

  • Khodyuk, I. V.; Messina, S. A.; Hayden, T. J.
  • Journal of Applied Physics, Vol. 118, Issue 8
  • DOI: 10.1063/1.4928771

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
journal, September 2011

  • Mueller, Tim; Hautier, Geoffroy; Jain, Anubhav
  • Chemistry of Materials, Vol. 23, Issue 17
  • DOI: 10.1021/cm200753g

Band Structure and Laser Action in Pb x Sn 1 x Te
journal, June 1966

  • Dimmock, J. O.; Melngailis, I.; Strauss, A. J.
  • Physical Review Letters, Vol. 16, Issue 26, p. 1193-1196
  • DOI: 10.1103/PhysRevLett.16.1193

Phase relations in systems of tin chalcogenides
journal, July 1992


Heavy Doping and Band Engineering by Potassium to Improve the Thermoelectric Figure of Merit in p-Type PbTe, PbSe, and PbTe 1– y Se y
journal, June 2012

  • Zhang, Qian; Cao, Feng; Liu, Weishu
  • Journal of the American Chemical Society, Vol. 134, Issue 24
  • DOI: 10.1021/ja301245b

Thermodynamics and Calculation of the Liquidus‐Solidus Gap in Homogeneous, Monotonic Alloy Systems
journal, May 1970

  • Steininger, Jacques
  • Journal of Applied Physics, Vol. 41, Issue 6
  • DOI: 10.1063/1.1659286

Phase studies of the Pb1−xSnxTe alloys
journal, November 1967


Non-equilibrium processing leads to record high thermoelectric figure of merit in PbTe–SrTe
journal, July 2016

  • Tan, Gangjian; Shi, Fengyuan; Hao, Shiqiang
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12167

Mechanical and transport properties of pseudo-binary alloys (PbTe)1−x–(SnTe)x by pressureless sintering
journal, August 2003


Towards the computational design of solid catalysts
journal, April 2009

  • Nørskov, J.; Bligaard, T.; Rossmeisl, J.
  • Nature Chemistry, Vol. 1, Issue 1, p. 37-46
  • DOI: 10.1038/nchem.121

Phase relations in pseudobinary systems of germanium, tin, and lead chalcogenides
journal, June 2006


High Throughput Assays for Additively Manufactured Ti-Ni Alloys Based on Compositional Gradients and Spherical Indentation
journal, August 2017

  • Gong, X.; Mohan, S.; Mendoza, M.
  • Integrating Materials and Manufacturing Innovation, Vol. 6, Issue 3
  • DOI: 10.1007/s40192-017-0100-9

High-performance nanostructured thermoelectric materials
journal, October 2010


A high temperature apparatus for measurement of the Seebeck coefficient
journal, June 2011

  • Iwanaga, Shiho; Toberer, Eric S.; LaLonde, Aaron
  • Review of Scientific Instruments, Vol. 82, Issue 6
  • DOI: 10.1063/1.3601358

Achieving zT > 1 in Inexpensive Zintl Phase Ca 9 Zn 4+ x Sb 9 by Phase Boundary Mapping
journal, March 2017

  • Ohno, Saneyuki; Aydemir, Umut; Amsler, Maximilian
  • Advanced Functional Materials, Vol. 27, Issue 20
  • DOI: 10.1002/adfm.201606361

Thermopower enhancement in Pb1−xMnxTe alloys and its effect on thermoelectric efficiency
journal, September 2012

  • Pei, Yanzhong; Wang, Heng; Gibbs, Zachary M.
  • NPG Asia Materials, Vol. 4, Issue 9
  • DOI: 10.1038/am.2012.52

High Throughput Methodology for Synthesis, Screening, and Optimization of Solid State Lithium Ion Electrolytes
journal, May 2011

  • Beal, Mark S.; Hayden, Brian E.; Le Gall, Thierry
  • ACS Combinatorial Science, Vol. 13, Issue 4
  • DOI: 10.1021/co100075f

Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe
journal, January 2012

  • Xu, Su-Yang; Liu, Chang; Alidoust, N.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2191

The Intrinsic Carrier Concentration in Pb1−xSnxTe, Pb1−xSnxSe, and PbS1−xSex
journal, February 1989


Thermoelectric properties of indium doped PbTe 1-y Se y alloys
journal, July 2014

  • Bali, Ashoka; Wang, Heng; Snyder, G. Jeffrey
  • Journal of Applied Physics, Vol. 116, Issue 3
  • DOI: 10.1063/1.4890320

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
journal, August 2011

  • Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
  • Chemistry of Materials, Vol. 23, Issue 15
  • DOI: 10.1021/cm200949v

High-throughput stochastic tensile performance of additively manufactured stainless steel
journal, March 2017


Thermodynamic properties and defect structure of semiconducting compound phases: Tin telluride
journal, July 1986

  • Lin, Jen-Chwen; Ngai, T. Leo; Chang, Y. Austin
  • Metallurgical Transactions A, Vol. 17, Issue 7
  • DOI: 10.1007/BF02665324

Beneficial Contribution of Alloy Disorder to Electron and Phonon Transport in Half-Heusler Thermoelectric Materials
journal, April 2013

  • Xie, Hanhui; Wang, Heng; Pei, Yanzhong
  • Advanced Functional Materials, Vol. 23, Issue 41
  • DOI: 10.1002/adfm.201300663

Accelerated Discovery of Thermoelectric Materials: Combinatorial Facility and High-Throughput Measurement of Thermoelectric Power Factor
journal, May 2016

  • García-Cañadas, Jorge; Adkins, Nicholas J. E.; McCain, Stephen
  • ACS Combinatorial Science, Vol. 18, Issue 6
  • DOI: 10.1021/acscombsci.5b00178

Enhanced Thermoelectric Figure-of-Merit in Nanostructured p-type Silicon Germanium Bulk Alloys
journal, December 2008

  • Joshi, Giri; Lee, Hohyun; Lan, Yucheng
  • Nano Letters, Vol. 8, Issue 12
  • DOI: 10.1021/nl8026795

A Computational Investigation of Li 9 M 3 (P 2 O 7 ) 3 (PO 4 ) 2 (M = V, Mo) as Cathodes for Li Ion Batteries
journal, January 2012

  • Jain, Anubhav; Hautier, Geoffroy; Moore, Charles
  • Journal of The Electrochemical Society, Vol. 159, Issue 5
  • DOI: 10.1149/2.080205jes

Novel Principles and Nanostructuring Methods for Enhanced Thermoelectrics
journal, September 2017


Measuring thermoelectric transport properties of materials
journal, January 2015

  • Borup, Kasper A.; de Boor, Johannes; Wang, Heng
  • Energy & Environmental Science, Vol. 8, Issue 2
  • DOI: 10.1039/C4EE01320D

The use of semiconductors in thermoelectric refrigeration
journal, November 1954


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

  • Fioretti, Angela N.; Zakutayev, Andriy; Moutinho, Helio
  • Journal of Materials Chemistry C, Vol. 3, Issue 42
  • DOI: 10.1039/C5TC02663F

First-principles prediction of redox potentials in transition-metal compounds with LDA + U
journal, December 2004


Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

  • Heremans, J. P.; Jovovic, V.; Toberer, E. S.
  • Science, Vol. 321, Issue 5888, p. 554-557
  • DOI: 10.1126/science.1159725

Phase studies of the Pb1−xSnxSe alloys
journal, May 1968


Thermoelectric transport properties of polycrystalline SnSe alloyed with PbSe
journal, January 2017

  • Wei, Tian-Ran; Tan, Gangjian; Wu, Chao-Feng
  • Applied Physics Letters, Vol. 110, Issue 5
  • DOI: 10.1063/1.4975603

Low temperature thermal, thermoelectric, and thermomagnetic transport in indium rich Pb1−xSnxTe alloys
journal, March 2008

  • Jovovic, V.; Thiagarajan, S. J.; Heremans, J. P.
  • Journal of Applied Physics, Vol. 103, Issue 5
  • DOI: 10.1063/1.2890150

The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Computational screening of perovskite metal oxides for optimal solar light capture
journal, January 2012

  • Castelli, Ivano E.; Olsen, Thomas; Datta, Soumendu
  • Energy Environ. Sci., Vol. 5, Issue 2
  • DOI: 10.1039/C1EE02717D

Band inversion and the topological phase transition in (Pb,Sn)Se
journal, October 2014


Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping
journal, January 2019

  • Ortiz, Brenden R.; Gordiz, Kiarash; Gomes, Lídia C.
  • Journal of Materials Chemistry A, Vol. 7, Issue 2
  • DOI: 10.1039/C8TA10332A

Combinatorial Bulk Ceramic Magnetoelectric Composite Libraries of Strontium Hexaferrite and Barium Titanate
journal, June 2012

  • Pullar, Robert C.
  • ACS Combinatorial Science, Vol. 14, Issue 7
  • DOI: 10.1021/co300036m

High ZT in p-Type (PbTe) 1–2 x (PbSe) x (PbS) x Thermoelectric Materials
journal, February 2014

  • Korkosz, Rachel J.; Chasapis, Thomas C.; Lo, Shih-han
  • Journal of the American Chemical Society, Vol. 136, Issue 8
  • DOI: 10.1021/ja4121583

Discovery of technical methanation catalysts based on computational screening
journal, August 2007

  • Sehested, Jens; Larsen, Kasper Emil; Kustov, Arkady L.
  • Topics in Catalysis, Vol. 45, Issue 1-4
  • DOI: 10.1007/s11244-007-0232-9

First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
journal, July 2013

  • Mosconi, Edoardo; Amat, Anna; Nazeeruddin, Md. K.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 27
  • DOI: 10.1021/jp4048659

Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy
journal, November 2008

  • Wang, X. W.; Lee, H.; Lan, Y. C.
  • Applied Physics Letters, Vol. 93, Issue 19
  • DOI: 10.1063/1.3027060

A high-throughput thermoelectric power-factor screening tool for rapid construction of thermoelectric property diagrams
journal, September 2007

  • Otani, M.; Lowhorn, N. D.; Schenck, P. K.
  • Applied Physics Letters, Vol. 91, Issue 13
  • DOI: 10.1063/1.2789289

The properties of the band spectrum parameters in the band-inversion region of narrow-gap Ph1−xSnxTe
journal, June 1986

  • Dmitriev, A. I.; Lashkarev, G. V.; Orletskii, V. B.
  • physica status solidi (b), Vol. 135, Issue 2
  • DOI: 10.1002/pssb.2221350217

Mobility in p-Pb1−xSnxTe
journal, December 1977


Phase diagrams and crystal growth of pseudobinary alloy semiconductors
journal, May 1972


Experimental and computational phase boundary mapping of Co 4 Sn 6 Te 6
journal, January 2018

  • Crawford, Caitlin M.; Ortiz, Brenden R.; Gorai, Prashun
  • Journal of Materials Chemistry A, Vol. 6, Issue 47
  • DOI: 10.1039/C8TA07539E

Phase Boundary Mapping to Obtain n-type Mg3Sb2-Based Thermoelectrics
journal, January 2018


Thermopower enhancement in lead telluride nanostructures
journal, September 2004

  • Heremans, Joseph P.; Thrush, Christopher M.; Morelli, Donald T.
  • Physical Review B, Vol. 70, Issue 11
  • DOI: 10.1103/PhysRevB.70.115334

Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011


Computational screening of functionalized zinc porphyrins for dye sensitized solar cells
journal, January 2013

  • Ørnsø, Kristian B.; Garcia-Lastra, Juan M.; Thygesen, Kristian S.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 44
  • DOI: 10.1039/c3cp54050b

Material descriptors for predicting thermoelectric performance
journal, January 2015

  • Yan, Jun; Gorai, Prashun; Ortiz, Brenden
  • Energy & Environmental Science, Vol. 8, Issue 3
  • DOI: 10.1039/C4EE03157A

Deviations from stoichiometry and electrical properties in SnTe
journal, January 1963


Effect of extended strain fields on point defect phonon scattering in thermoelectric materials
journal, January 2015

  • Ortiz, Brenden R.; Peng, Haowei; Lopez, Armando
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 29
  • DOI: 10.1039/C5CP02174J

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
journal, February 2012


Tin telluride based thermoelectrical alloys
journal, March 1998

  • Vedeneev, V. P.; Krivoruchko, S. P.; Sabo, E. P.
  • Semiconductors, Vol. 32, Issue 3
  • DOI: 10.1134/1.1187388

Electronic tuning of the transport properties of off-stoichiometric Pb x Sn 1− x Te thermoelectric alloys by Bi 2 Te 3 doping
journal, August 2015

  • Guttmann, Gilad M.; Dadon, David; Gelbstein, Yaniv
  • Journal of Applied Physics, Vol. 118, Issue 6
  • DOI: 10.1063/1.4928459

High-Throughput Synthesis and Characterization of Bulk Ceramics from Dry Powders
journal, March 2008

  • Stegk, Tobias A.; Janssen, Rolf; Schneider, Gerold A.
  • Journal of Combinatorial Chemistry, Vol. 10, Issue 2
  • DOI: 10.1021/cc700145q

Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art
journal, August 2011

  • Potyrailo, Radislav; Rajan, Krishna; Stoewe, Klaus
  • ACS Combinatorial Science, Vol. 13, Issue 6
  • DOI: 10.1021/co200007w

The origin of electronic band structure anomaly in topological crystalline insulator group-IV tellurides
journal, November 2015


Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies
journal, March 2017

  • Green, M. L.; Choi, C. L.; Hattrick-Simpers, J. R.
  • Applied Physics Reviews, Vol. 4, Issue 1
  • DOI: 10.1063/1.4977487

Facile precipitation of two phase alloys in SnTe0.75Se0.25 with improved power factor
journal, February 2014


TE Design Lab: A virtual laboratory for thermoelectric material design
journal, February 2016


Microscopic origin of the p -type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying
journal, January 2014


Tunability of the k -space location of the Dirac cones in the topological crystalline insulator Pb 1 x Sn x Te
journal, April 2013


Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
journal, April 2006


High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008


Comparison of thermoelectric performance of AgPbxSbTe20 (x=20–22.5) polycrystals fabricated by different methods
journal, February 2013


Ab initio study of intrinsic point defects in PbTe: an insight into phase stability
journal, June 2015