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Title: Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study

Abstract

Pyrite-type and related systems appear for a wide range of binary and ternary combinations of transition metals and main group elements that form Zintl type dumbbell anion units. Those representatives with 20 valence electrons exhibit an extraordinary structural flexibility and interesting properties as low-gap semiconductors or thermoelectric and electrode materials. This work is devoted to the systematic exploration of novel compounds within the class of MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te) by means of density functional calculations. Their preferred structures are predicted from an extended scheme of colored pyrites and marcasites. To determine their stabilities, competing binary MT{sub 2} and MCh{sub 2} boundary phases are taken into account as well as ternary M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} systems. Recently established stability diagrams are presented to account for MTCh ordering phenomena with a focus on a not-yet-reported ordering variant of the NiAs{sub 2} type. Due to the good agreement with experimental data available for several PtTCh systems, the predictions for the residual systems are considered sufficiently accurate. - Graphical abstract: Compositional and structural stability of MTCh compounds is investigated from first principle calculations. A conceptional approach is presented to study andmore » predict novel stable and metastable compounds and structures of low gap semiconductors with TCh dumbbell units that are isoelectronic and structurally related to pyrite (FeS{sub 2}). - Highlights: • Study of compositional stability of MTCh vs. M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} compounds. • Study of structural stability of known and novel MTCh compounds. • Prediction of novel stable and metastable structures and compounds isoelectronic to pyrite, FeS{sub 2}.« less

Authors:
 [1];  [2]; ;  [1];  [3];  [2]; ;  [1];  [1]
  1. University of Regensburg, Institute of Inorganic Chemistry, Universitätsstr. 31, 93040 Regensburg (Germany)
  2. (New Zealand)
  3. School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand)
Publication Date:
OSTI Identifier:
22475633
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 226; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; COLOR; DENSITY FUNCTIONAL METHOD; ELECTRODES; ELECTRONS; FLEXIBILITY; GERMANIUM SELENIDES; IRON SULFIDES; LEAD SULFIDES; MARCASITE; NICKEL SULFIDES; PALLADIUM SILICIDES; PHASE STABILITY; PLATINUM TELLURIDES; PYRITE; SEMICONDUCTOR MATERIALS; VALENCE

Citation Formats

Bachhuber, Frederik, School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland, Krach, Alexander, Furtner, Andrea, Söhnel, Tilo, Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland, Peter, Philipp, Rothballer, Jan, and Weihrich, Richard, E-mail: richard.weihrich@chemie.uni-r.de. Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2015.01.028.
Bachhuber, Frederik, School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland, Krach, Alexander, Furtner, Andrea, Söhnel, Tilo, Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland, Peter, Philipp, Rothballer, Jan, & Weihrich, Richard, E-mail: richard.weihrich@chemie.uni-r.de. Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study. United States. doi:10.1016/J.JSSC.2015.01.028.
Bachhuber, Frederik, School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland, Krach, Alexander, Furtner, Andrea, Söhnel, Tilo, Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland, Peter, Philipp, Rothballer, Jan, and Weihrich, Richard, E-mail: richard.weihrich@chemie.uni-r.de. Sun . "Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study". United States. doi:10.1016/J.JSSC.2015.01.028.
@article{osti_22475633,
title = {Phase stabilities of pyrite-related MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te): A systematic DFT study},
author = {Bachhuber, Frederik and School of Chemical Sciences, University of Auckland, Private Bag 92019, Auckland and Krach, Alexander and Furtner, Andrea and Söhnel, Tilo and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland and Peter, Philipp and Rothballer, Jan and Weihrich, Richard, E-mail: richard.weihrich@chemie.uni-r.de},
abstractNote = {Pyrite-type and related systems appear for a wide range of binary and ternary combinations of transition metals and main group elements that form Zintl type dumbbell anion units. Those representatives with 20 valence electrons exhibit an extraordinary structural flexibility and interesting properties as low-gap semiconductors or thermoelectric and electrode materials. This work is devoted to the systematic exploration of novel compounds within the class of MTCh compounds (M=Ni, Pd, Pt; T=Si, Ge, Sn, Pb; Ch=S, Se, Te) by means of density functional calculations. Their preferred structures are predicted from an extended scheme of colored pyrites and marcasites. To determine their stabilities, competing binary MT{sub 2} and MCh{sub 2} boundary phases are taken into account as well as ternary M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} systems. Recently established stability diagrams are presented to account for MTCh ordering phenomena with a focus on a not-yet-reported ordering variant of the NiAs{sub 2} type. Due to the good agreement with experimental data available for several PtTCh systems, the predictions for the residual systems are considered sufficiently accurate. - Graphical abstract: Compositional and structural stability of MTCh compounds is investigated from first principle calculations. A conceptional approach is presented to study and predict novel stable and metastable compounds and structures of low gap semiconductors with TCh dumbbell units that are isoelectronic and structurally related to pyrite (FeS{sub 2}). - Highlights: • Study of compositional stability of MTCh vs. M{sub 3}T{sub 2}Ch{sub 2} and M{sub 2}T{sub 3}Ch{sub 3} compounds. • Study of structural stability of known and novel MTCh compounds. • Prediction of novel stable and metastable structures and compounds isoelectronic to pyrite, FeS{sub 2}.},
doi = {10.1016/J.JSSC.2015.01.028},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 226,
place = {United States},
year = {Sun Mar 15 00:00:00 EDT 2015},
month = {Sun Mar 15 00:00:00 EDT 2015}
}