Structural Changes as a Function of Thickness in [(SnSe) 1+δ ] m TiSe 2 Heterostructures
Abstract
Single- and few-layer metal chalcogenide compounds are of significant interest due to structural changes and emergent electronic properties on reducing dimensionality from three to two dimensions. To explore dimensionality effects in SnSe, a series of [(SnSe)1+δ]mTiSe2 intergrowth structures with increasing SnSe layer thickness (m = 1-4) were prepared from designed thin-film precursors. In-plane diffraction patterns indicated that significant structural changes occurred in the basal plane of the SnSe constituent as m is increased. Scanning transmission electron microscopy cross-sectional images of the m = 1 compound indicate long-range coherence between layers, whereas the m >/= 2 compounds show extensive rotational disorder between the constituent layers. For m >/= 2, the images of the SnSe constituent contain a variety of stacking sequences of SnSe bilayers. Density functional theory calculations suggest that the formation energy is similar for several different SnSe stacking sequences. The compounds show unexpected transport properties as m is increased, including the first p-type behavior observed in (MSe)m(TiSe2)n compounds. The resistivity of the m >/- 2 compounds is larger than for m = 1, with m = 2 being the largest. At room temperature, the Hall coefficient is positive for m = 1 and negative for m = 2-4. Themore »
- Authors:
-
[1];
[1]
- Univ. of Oregon, Eugene, OR (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Oregon, Eugene, OR (United States)
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1422879
- Report Number(s):
- NREL/JA-5K00-70991
Journal ID: ISSN 1936-0851
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Nano
- Additional Journal Information:
- Journal Volume: 12; Journal Issue: 2; Journal ID: ISSN 1936-0851
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; heterostructures; kinetic products; layered compound; low-dimensional materials; structural distortion; tin selenide
Citation Formats
Hamann, Danielle M., Lygo, Alexander C., Esters, Marco, Merrill, Devin R., Ditto, Jeffrey, Sutherland, Duncan R., Bauers, Sage R., and Johnson, David C. Structural Changes as a Function of Thickness in [(SnSe) 1+δ ] m TiSe 2 Heterostructures. United States: N. p., 2018.
Web. doi:10.1021/acsnano.7b07506.
Hamann, Danielle M., Lygo, Alexander C., Esters, Marco, Merrill, Devin R., Ditto, Jeffrey, Sutherland, Duncan R., Bauers, Sage R., & Johnson, David C. Structural Changes as a Function of Thickness in [(SnSe) 1+δ ] m TiSe 2 Heterostructures. United States. https://doi.org/10.1021/acsnano.7b07506
Hamann, Danielle M., Lygo, Alexander C., Esters, Marco, Merrill, Devin R., Ditto, Jeffrey, Sutherland, Duncan R., Bauers, Sage R., and Johnson, David C. Wed .
"Structural Changes as a Function of Thickness in [(SnSe) 1+δ ] m TiSe 2 Heterostructures". United States. https://doi.org/10.1021/acsnano.7b07506. https://www.osti.gov/servlets/purl/1422879.
@article{osti_1422879,
title = {Structural Changes as a Function of Thickness in [(SnSe) 1+δ ] m TiSe 2 Heterostructures},
author = {Hamann, Danielle M. and Lygo, Alexander C. and Esters, Marco and Merrill, Devin R. and Ditto, Jeffrey and Sutherland, Duncan R. and Bauers, Sage R. and Johnson, David C.},
abstractNote = {Single- and few-layer metal chalcogenide compounds are of significant interest due to structural changes and emergent electronic properties on reducing dimensionality from three to two dimensions. To explore dimensionality effects in SnSe, a series of [(SnSe)1+δ]mTiSe2 intergrowth structures with increasing SnSe layer thickness (m = 1-4) were prepared from designed thin-film precursors. In-plane diffraction patterns indicated that significant structural changes occurred in the basal plane of the SnSe constituent as m is increased. Scanning transmission electron microscopy cross-sectional images of the m = 1 compound indicate long-range coherence between layers, whereas the m >/= 2 compounds show extensive rotational disorder between the constituent layers. For m >/= 2, the images of the SnSe constituent contain a variety of stacking sequences of SnSe bilayers. Density functional theory calculations suggest that the formation energy is similar for several different SnSe stacking sequences. The compounds show unexpected transport properties as m is increased, including the first p-type behavior observed in (MSe)m(TiSe2)n compounds. The resistivity of the m >/- 2 compounds is larger than for m = 1, with m = 2 being the largest. At room temperature, the Hall coefficient is positive for m = 1 and negative for m = 2-4. The Hall coefficient of the m = 2 compound changes sign as temperature is decreased. The room-temperature Seebeck coefficient, however, switches from negative to positive at m = 3. These properties are incompatible with single band transport indicating that the compounds are not simple composites.},
doi = {10.1021/acsnano.7b07506},
journal = {ACS Nano},
number = 2,
volume = 12,
place = {United States},
year = {2018},
month = {1}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 4 works
Citation information provided by
Web of Science
Web of Science
Figures / Tables:
Figure 1: Specular X-ray diffraction scans of [(SnSe)1+δ]mTiSe2 compounds (m = 1−4). The intensity is plotted on a log scale to enhance weak reflections. Miller indices are provided for select reflections, and asterisks indicate reflections from the Si substrate.
All figures and tables
(12 total)
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Nobel Lecture: Graphene: Materials in the Flatland
journal, August 2011
- Novoselov, K. S.
- Reviews of Modern Physics, Vol. 83, Issue 3
Nobel Lecture: Random walk to graphene
journal, August 2011
- Geim, Andre K.
- Reviews of Modern Physics, Vol. 83, Issue 3
Heterostructures containing dichalcogenides-new materials with predictable nanoarchitectures and novel emergent properties
journal, August 2017
- Hamann, Danielle M.; Hadland, Erik C.; Johnson, David C.
- Semiconductor Science and Technology, Vol. 32, Issue 9
Mixed-dimensional van der Waals heterostructures
journal, August 2016
- Jariwala, Deep; Marks, Tobin J.; Hersam, Mark C.
- Nature Materials, Vol. 16, Issue 2
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Evolution of Electronic Structure in Atomically Thin Sheets of WS 2 and WSe 2
journal, December 2012
- Zhao, Weijie; Ghorannevis, Zohreh; Chu, Leiqiang
- ACS Nano, Vol. 7, Issue 1
Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles
journal, August 2013
- Komsa, Hannu-Pekka; Krasheninnikov, Arkady V.
- Physical Review B, Vol. 88, Issue 8
Ultrafast Band Structure Control of a Two-Dimensional Heterostructure
journal, May 2016
- Ulstrup, Søren; Čabo, Antonija Grubišić; Miwa, Jill A.
- ACS Nano, Vol. 10, Issue 6
Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
journal, August 2014
- Ugeda, Miguel M.; Bradley, Aaron J.; Shi, Su-Fei
- Nature Materials, Vol. 13, Issue 12
Observation of Ultrafast Free Carrier Dynamics in Single Layer MoS 2
journal, August 2015
- Grubišić Čabo, Antonija; Miwa, Jill A.; Grønborg, Signe S.
- Nano Letters, Vol. 15, Issue 9
Single-layer on Au(111): Band gap renormalization and substrate interaction
journal, April 2016
- Bruix, Albert; Miwa, Jill A.; Hauptmann, Nadine
- Physical Review B, Vol. 93, Issue 16
Van der Waals heterostructures
journal, July 2013
- Geim, A. K.; Grigorieva, I. V.
- Nature, Vol. 499, Issue 7459, p. 419-425
Size-Dependent Structural Distortions in One-Dimensional Nanostructures
journal, January 2013
- Anderson, Michael D.; Heideman, Colby L.; Lin, Qiyin
- Angewandte Chemie International Edition, Vol. 52, Issue 7
Structure of Turbostratically Disordered Misfit Layer Compounds [(PbSe) 0.99 ] 1 [WSe 2 ] 1 , [(PbSe) 1.00 ] 1 [MoSe 2 ] 1 , and [(SnSe) 1.03 ] 1 [MoSe 2 ] 1
journal, November 2012
- Smeller, Mary M.; Heideman, Colby L.; Lin, Qiyin
- Zeitschrift für anorganische und allgemeine Chemie, Vol. 638, Issue 15
Impact of thickness on crystal structure and optical properties for thermally evaporated PbSe thin films
journal, April 2015
- Feng, Wenran; Zhou, Hai; Chen, Fei
- Vacuum, Vol. 114
Structural and Electrical Properties of ([SnSe] 1+δ ) m (NbSe 2 ) 1 Compounds: Single NbSe 2 Layers Separated by Increasing Thickness of SnSe
journal, January 2015
- Alemayehu, Matti B.; Falmbigl, Matthias; Ta, Kim
- Chemistry of Materials, Vol. 27, Issue 3
Carrier dilution in TiSe 2 based intergrowth compounds for enhanced thermoelectric performance
journal, January 2015
- Bauers, S. R.; Merrill, D. R.; Moore, D. B.
- Journal of Materials Chemistry C, Vol. 3, Issue 40
Suppressing a Charge Density Wave by Changing Dimensionality in the Ferecrystalline Compounds ([SnSe] 1.15 ) 1 (VSe 2 ) n with n = 1, 2, 3, 4
journal, January 2015
- Falmbigl, Matthias; Fiedler, Andreas; Atkins, Ryan E.
- Nano Letters, Vol. 15, Issue 2
The Crystal Structure of the Low Temperature Modification of Thallous Iodide
journal, December 1936
- Helmholz, Lindsay
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 95, Issue 1-6
Neutron diffraction study of the structural phase transition in SnS and SnSe
journal, January 1986
- Chattopadhyay, T.; Pannetier, J.; Von Schnering, H. G.
- Journal of Physics and Chemistry of Solids, Vol. 47, Issue 9, p. 879-885
Refinement of the structures of GeS, GeSe, SnS and SnSe
journal, January 1978
- Wiedemeier, Heribert; von Schnering, Hans Georg
- Zeitschrift für Kristallographie, Vol. 148, Issue 3-4
The high temperature structure of β-SnS and β-SnSe and the B16-to-B33 type λ-transition path
journal, January 1981
- Schnering, Hans Georg von; Wiedemeier, Heribert
- Zeitschrift für Kristallographie - Crystalline Materials, Vol. 156, Issue 1-2
Synthesis of [(SnSe) 1.15 ] m (TaSe 2 ) n Ferecrystals: Structurally Tunable Metallic Compounds
journal, November 2012
- Atkins, Ryan; Wilson, Jason; Zschack, Paul
- Chemistry of Materials, Vol. 24, Issue 23
Controlling Size-Induced Phase Transformations Using Chemically Designed Nanolaminates
journal, October 2013
- Beekman, Matt; Disch, Sabrina; Rouvimov, Sergei
- Angewandte Chemie International Edition, Vol. 52, Issue 50
Effect of Local Structure of NbSe 2 on the Transport Properties of ([SnSe] 1.16 ) 1 (NbSe 2 ) n Ferecrystals
journal, March 2015
- Alemayehu, Matti B.; Falmbigl, Matthias; Ta, Kim
- Chemistry of Materials, Vol. 27, Issue 6
In-plane structure of ferecrystalline compounds: In-plane structure of ferecrystalline compounds
journal, May 2015
- Falmbigl, Matthias; Alemayehu, Matti B.; Merrill, Devin R.
- Crystal Research and Technology, Vol. 50, Issue 6
Long-Range Order in [(SnSe) 1.2 ] 1 [TiSe 2 ] 1 Prepared from Designed Precursors
journal, March 2017
- Hamann, Danielle M.; Merrill, Devin R.; Bauers, Sage R.
- Inorganic Chemistry, Vol. 56, Issue 6
Controlled synthesis of new compounds using modulated elemental reactants
journal, April 1998
- Johnson, David C.
- Current Opinion in Solid State and Materials Science, Vol. 3, Issue 2
The Synthesis, Structure, and Electrical Characterization of (SnSe) 1.2 TiSe 2
journal, November 2014
- Merrill, Devin R.; Moore, Daniel B.; Ditto, Jeffrey
- European Journal of Inorganic Chemistry, Vol. 2015, Issue 1
New Layered Intergrowths in the Sn-Mo-Se System
journal, February 2012
- Beekman, M.; Cogburn, G.; Heideman, C.
- Journal of Electronic Materials, Vol. 41, Issue 6
Characterization of Nonstoichiometric Ti1+x Se2 Prepared by the Method of Modulated Elemental Reactants
journal, December 2012
- Moore, Daniel B.; Sitts, Luke; Stolt, Matthew J.
- Journal of Electronic Materials, Vol. 42, Issue 7
Structural and electrical properties of (PbSe) 1·16 TiSe 2
journal, November 2012
- Moore, Daniel B.; Stolt, Matthew J.; Atkins, Ryan
- Emerging Materials Research, Vol. 1, Issue 6
Synthesis, Structure, and Properties of Turbostratically Disordered (PbSe) 1.18 (TiSe 2 ) 2
journal, June 2013
- Moore, Daniel B.; Beekman, Matt; Disch, Sabrina
- Chemistry of Materials, Vol. 25, Issue 12
Ab-initio structure determination of LiSbWO6 by X-ray powder diffraction
journal, March 1988
- Le Bail, A.; Duroy, H.; Fourquet, J. L.
- Materials Research Bulletin, Vol. 23, Issue 3
Synthesis and characterization of turbostratically disordered (BiSe) 1.15 TiSe 2
journal, May 2014
- Merrill, Devin R.; Moore, Daniel B.; Coffey, Mark N.
- Semiconductor Science and Technology, Vol. 29, Issue 6
Tuning Electrical Properties through Control of TiSe 2 Thickness in (BiSe) 1+δ (TiSe 2 ) n Compounds
journal, August 2015
- Wood, Suzannah R.; Merrill, Devin R.; Falmbigl, Matthias
- Chemistry of Materials, Vol. 27, Issue 17
Kinetically Controlled Site-Specific Substitutions in Higher-Order Heterostructures
journal, May 2015
- Merrill, Devin R.; Sutherland, Duncan R.; Ditto, Jeffrey
- Chemistry of Materials, Vol. 27, Issue 11
Phase width of kinetically stable ([PbSe]1+)1 ferecrystals and the effect of precursor composition on electrical properties
journal, October 2015
- Bauers, Sage. R.; Moore, Daniel B.; Ditto, Jeffrey
- Journal of Alloys and Compounds, Vol. 645
Local structure and defect chemistry of [(SnSe)1.15] (TaSe2) ferecrystals – A new type of layered intergrowth compound
journal, December 2013
- Grosse, Corinna; Atkins, Ryan; Kirmse, Holm
- Journal of Alloys and Compounds, Vol. 579
Influence of Defects on the Charge Density Wave of ([SnSe] 1+δ ) 1 (VSe 2 ) 1 Ferecrystals
journal, July 2015
- Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey
- ACS Nano, Vol. 9, Issue 8
Insights into the Self-Assembly of Ferecrystalline Compounds from Designed Amorphous Precursors
journal, April 2013
- Atkins, Ryan; Moore, Daniel B.; Johnson, David C.
- Chemistry of Materials, Vol. 25, Issue 9
Polymorphism in some Iv‐Vi Compounds Induced by high Pressure and Thin‐Film Epitaxial Growth
journal, May 1967
- Mariano, A. N.; Chopra, K. L.
- Applied Physics Letters, Vol. 10, Issue 10
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
Structure, Stability, and Properties of the Intergrowth Compounds ([SnSe] 1+δ ) m (NbSe 2 ) n , where m = n = 1–20
journal, April 2015
- Alemayehu, Matti B.; Ta, Kim; Falmbigl, Matthias
- Journal of the American Chemical Society, Vol. 137, Issue 14
Metal-insulator transitions
journal, October 1998
- Imada, Masatoshi; Fujimori, Atsushi; Tokura, Yoshinori
- Reviews of Modern Physics, Vol. 70, Issue 4, p. 1039-1263
Electronic properties and superlattice formation in the semimetal
journal, November 1976
- Di Salvo, F. J.; Moncton, D. E.; Waszczak, J. V.
- Physical Review B, Vol. 14, Issue 10
Magnetoresistance and Hall effect in a disordered two-dimensional electron gas
journal, December 1980
- Altshuler, B. L.; Khmel'nitzkii, D.; Larkin, A. I.
- Physical Review B, Vol. 22, Issue 11
Misfit layer compounds: Structures and physical properties
journal, January 1996
- Wiegers, G. A.
- Progress in Solid State Chemistry, Vol. 24, Issue 1-2
Structure–property relationships in non-epitaxial chalcogenide heterostructures: the role of interface density on charge exchange
journal, January 2016
- Bauers, S. R.; Ditto, J.; Moore, D. B.
- Nanoscale, Vol. 8, Issue 30
Determination of the composition of Ultra-thin Ni-Si films on Si: constrained modeling of electron probe microanalysis and x-ray reflectivity data
journal, November 2008
- Phung, Tran M.; Jensen, Jacob M.; Johnson, David C.
- X-Ray Spectrometry, Vol. 37, Issue 6
WinPLOTR: A Windows Tool for Powder Diffraction Pattern Analysis
journal, October 2001
- Roisnel, T.; Rodríquez-Carvajal, Juan
- Materials Science Forum, Vol. 378-381
Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993
- Rodríguez-Carvajal, Juan
- Physica B: Condensed Matter, Vol. 192, Issue 1-2
Sample preparation for atomic-resolution STEM at low voltages by FIB
journal, March 2012
- Schaffer, Miroslava; Schaffer, Bernhard; Ramasse, Quentin
- Ultramicroscopy, Vol. 114
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Works referencing / citing this record:
Electronic structure of designed [(SnSe)1+δ]m[TiSe2]2 heterostructure thin films with tunable layering sequence
journal, April 2019
- Göhler, Fabian; Hamann, Danielle M.; Rösch, Niels
- Journal of Materials Research, Vol. 34, Issue 12
Superlattices based on van der Waals 2D materials
journal, January 2019
- Ryu, Yu Kyoung; Frisenda, Riccardo; Castellanos-Gomez, Andres
- Chemical Communications, Vol. 55, Issue 77
Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.