Predicting and Synthesizing Interface Stabilized 2D Layers

Hamann, Danielle M.; Rudin, Sven P.; Asaba, Tomoya; Ronning, Filip; Cordova, Dmitri M.; Lu, Ping; Johnson, David C.

doi:10.1021/acs.chemmater.1c01064

Predicting and Synthesizing Interface Stabilized 2D Layers

Journal Article · Wed Jun 23 00:00:00 EDT 2021 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c01064· OSTI ID:1810374

^[1]; ^[2]; Asaba, Tomoya ^[3]; Ronning, Filip ^[2]; ^[1]; Lu, Ping ^[4]; ^[1]

Univ. of Oregon, Eugene, OR (United States). Materials Science Inst.
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Inst. for Materials Science
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

The compound (Pb₂MnSe₃)_0.6VSe₂ was predicted to be kinetically stable based on density functional theory (DFT) calculations on an island of Pb₂MnSe₃ between layers of VSe₂. This approach provides a high degree of freedom by not forcing interlayer lattice match, making it ideal to investigate the likelihood of formation of new incommensurate layer misfit structures. The free space around the island is critical, as it allows atoms to diffuse and hence exploring the local energy landscape around the initial configuration. (Pb₂MnSe₃)_0.6VSe₂ was synthesized via a near diffusionless reaction from precursors where a repeating sequence of elemental layers matches the local composition and layer sequence of the predicted compound. The VSe₂ layer consists of a Se–V–Se trilayer with octahedral coordination of the V atoms. The Pb₂MnSe₃ layer consists of three rock-salt-like planes, with a MnSe layer between the planes of PbSe. The center MnSe plane stabilizes the puckering of the outer PbSe layers. Electrical properties indicate that (Pb₂Mn₁Se₃)_0.6VSe₂ undergoes a charge density wave transition at ~100 K and orders ferromagnetically at 35 K. Overall, the combination of theory and experiment enables a faster convergence to new heterostructures than either approach in isolation.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: 89233218CNA000001; AC04-94AL85000; AC52-06NA25396; NA0003525

OSTI ID:: 1810374

Report Number(s):: SAND--2021-7760J; 697236

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 13 Vol. 33; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (50)

Surface and Interface Properties in Thin‐Film Solar Cells: Using Soft X‐rays and Electrons to Unravel the Electronic and Chemical Structure Weinhardt, Lothar; Hauschild, Dirk; Heske, Clemens Advanced Materials, Vol. 31, Issue 26 https://doi.org/10.1002/adma.201806660	journal	February 2019
Synthesis of Inorganic Structural Isomers By Diffusion-Constrained Self-Assembly of Designed Precursors: A Novel Type of Isomerism Esters, Marco; Alemayehu, Matti B.; Jones, Zachary Angewandte Chemie International Edition, Vol. 54, Issue 4 https://doi.org/10.1002/anie.201409714	journal	December 2014
Synthesis of Metastable Inorganic Solids with Extended Structures Cordova, Dmitri Leo M.; Johnson, David C. ChemPhysChem, Vol. 21, Issue 13 https://doi.org/10.1002/cphc.202000199	journal	June 2020
Strong Non‐Epitaxial Interactions: Crystallographically Aligned PbSe on VSe ₂ Cordova, Dmitri L. M.; Kam, Taryn M.; Fender, Shannon S. physica status solidi (a), Vol. 216, Issue 15 https://doi.org/10.1002/pssa.201800896	journal	January 2019
Structure Determination and Physical Properties of the Misfit Layered Compound (Pb2FeS3)0.58NbS2 Lafond, A.; Deudon, C.; Meerschaut, A. Journal of Solid State Chemistry, Vol. 142, Issue 2 https://doi.org/10.1006/jssc.1998.8068	journal	February 1999
Quantification of the Interlayer Charge Transfer, via Bond Valence Calculation, in 2D Misfit Compounds: The Case of (Pb(Mn, Nb)0.5S1.5)1.15NbS2 Deudon, C.; Lafond, A.; Leynaud, O. Journal of Solid State Chemistry, Vol. 155, Issue 1 https://doi.org/10.1006/jssc.2000.8874	journal	November 2000
Low temperature magnetic structure of MnSe Efrem D'Sa, J. B. C.; Bhobe, P. A.; Priolkar, K. R. Pramana, Vol. 63, Issue 2 https://doi.org/10.1007/BF02704977	journal	August 2004
Anomalous electrical and magnetic properties of vanadium diselenide Bayard, Michel; Sienko, M. J. Journal of Solid State Chemistry, Vol. 19, Issue 4 https://doi.org/10.1016/0022-4596(76)90184-5	journal	December 1976
Magnetic susceptibility and electrical properties of VSe2 single crystals van Bruggen, C. F.; Haas, C. Solid State Communications, Vol. 20, Issue 3 https://doi.org/10.1016/0038-1098(76)90187-3	journal	October 1976
MBE growth and RHEED characterization of MnSe/ZnSe superlattices on GaAs (100) substrates Ishibe, I.; Nabetani, Y.; Kato, T. Journal of Crystal Growth, Vol. 214-215 https://doi.org/10.1016/S0022-0248(00)00066-X	journal	June 2000
Controlled synthesis of new compounds using modulated elemental reactants Johnson, David C. Current Opinion in Solid State and Materials Science, Vol. 3, Issue 2 https://doi.org/10.1016/S1359-0286(98)80082-X	journal	April 1998
Phase equilibria and new misfit layer compound in the ternary system of Pb–Se–V Reisinger, Gabriel R.; Richter, Klaus W. Journal of Alloys and Compounds, Vol. 831 https://doi.org/10.1016/j.jallcom.2020.154730	journal	August 2020
Interfaces in Solid-State Lithium Batteries Xu, Lin; Tang, Shun; Cheng, Yu Joule, Vol. 2, Issue 10 https://doi.org/10.1016/j.joule.2018.07.009	journal	October 2018
Synthesis, structure and electrical properties of a new tin vanadium selenide Atkins, Ryan; Disch, Sabrina; Jones, Zachary Journal of Solid State Chemistry, Vol. 202 https://doi.org/10.1016/j.jssc.2013.03.008	journal	June 2013
Influence of interstitial V on structure and properties of ferecrystalline ([SnSe]1.15)1(V1+Se2)n for n=1, 2, 3, 4, 5, and 6 Falmbigl, M.; Putzky, D.; Ditto, J. Journal of Solid State Chemistry, Vol. 231 https://doi.org/10.1016/j.jssc.2015.08.013	journal	November 2015
In-Depth Structural Characterization of 1T-VSe ₂ Single Crystals Grown by Chemical Vapor Transport Feroze, Asad; Na, Hong Ryeol; Park, Yun Chang Crystal Growth & Design, Vol. 20, Issue 5 https://doi.org/10.1021/acs.cgd.0c00219	journal	March 2020
The Instability of Monolayer-Thick PbSe on VSe ₂ Cordova, Dmitri Leo Mesoza; Fender, Shannon Sanaya; Hooshmand, Mohammad Shahriar Chemistry of Materials, Vol. 32, Issue 18 https://doi.org/10.1021/acs.chemmater.0c02922	journal	August 2020
Charge Density Wave Transition in (PbSe) _1+δ (VSe ₂ ) _n Compounds with n = 1, 2, and 3 Hite, Omar K.; Falmbigl, Matthias; Alemayehu, Matti B. Chemistry of Materials, Vol. 29, Issue 13 https://doi.org/10.1021/acs.chemmater.7b01383	journal	June 2017
Sub-Monolayer Accuracy in Determining the Number of Atoms per Unit Area in Ultrathin Films Using X-ray Fluorescence Hamann, Danielle M.; Bardgett, Dylan; Cordova, Dmitri Leo M. Chemistry of Materials, Vol. 30, Issue 18 https://doi.org/10.1021/acs.chemmater.8b02591	journal	August 2018
Designed Synthesis and Structure–Property Relationships of Kinetically Stable [(PbSe) _1+δ ] _m (VSe ₂ ) ₁ ( m = 1, 2, 3, 4) Heterostructures Cordova, Dmitri Leo Mesoza; Fender, Shannon Sanaya; Kam, Taryn Meiko Chemistry of Materials, Vol. 31, Issue 20 https://doi.org/10.1021/acs.chemmater.9b02826	journal	September 2019
Electronic Structure and Enhanced Charge-Density Wave Order of Monolayer VSe ₂ Feng, Jiagui; Biswas, Deepnarayan; Rajan, Akhil Nano Letters, Vol. 18, Issue 7 https://doi.org/10.1021/acs.nanolett.8b01649	journal	June 2018
Emergence of a Metal–Insulator Transition and High-Temperature Charge-Density Waves in VSe ₂ at the Monolayer Limit Duvjir, Ganbat; Choi, Byoung Ki; Jang, Iksu Nano Letters, Vol. 18, Issue 9 https://doi.org/10.1021/acs.nanolett.8b01764	journal	July 2018
Influence of Defects on the Charge Density Wave of ([SnSe] _1+δ ) ₁ (VSe ₂ ) ₁ Ferecrystals Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey ACS Nano, Vol. 9, Issue 8 https://doi.org/10.1021/acsnano.5b03361	journal	July 2015
How Evolutionary Crystal Structure Prediction Works—and Why Oganov, Artem R.; Lyakhov, Andriy O.; Valle, Mario Accounts of Chemical Research, Vol. 44, Issue 3 https://doi.org/10.1021/ar1001318	journal	March 2011
Synthesis and Systematic Trends in Structure and Electrical Properties of [(SnSe) _1.15 ] _m (VSe ₂ ) ₁ , m = 1, 2, 3, and 4 Atkins, Ryan; Dolgos, Michelle; Fiedler, Andreas Chemistry of Materials, Vol. 26, Issue 9 https://doi.org/10.1021/cm5004774	journal	April 2014
Synthesis and Thermal Properties of Solid-State Structural Isomers: Ordered Intergrowths of SnSe and MoSe ₂ Gunning, Noel S.; Feser, Joseph; Beekman, Matt Journal of the American Chemical Society, Vol. 137, Issue 27 https://doi.org/10.1021/jacs.5b04351	journal	June 2015
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 Falmbigl, Matthias; Fiedler, Andreas; Atkins, Ryan E. Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl503708j	journal	January 2015
Artificial charge-modulationin atomic-scale perovskite titanate superlattices Ohtomo, A.; Muller, D. A.; Grazul, J. L. Nature, Vol. 419, Issue 6905 https://doi.org/10.1038/nature00977	journal	September 2002
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
A critical examination of compound stability predictions from machine-learned formation energies Bartel, Christopher J.; Trewartha, Amalie; Wang, Qi npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00362-y	journal	July 2020
Modifying a charge density wave transition by modulation doping: ferecrystalline compounds ([Sn _1−x Bi _x Se] _1.15 ) ₁ (VSe ₂ ) ₁ with 0 ≤ x ≤ 0.66 Falmbigl, M.; Hay, Z.; Ditto, J. Journal of Materials Chemistry C, Vol. 3, Issue 47 https://doi.org/10.1039/C5TC03130C	journal	January 2015
High-κ gate dielectrics: Current status and materials properties considerations Wilk, G. D.; Wallace, R. M.; Anthony, J. M. Journal of Applied Physics, Vol. 89, Issue 10 https://doi.org/10.1063/1.1361065	journal	May 2001
Sphalerite–rock salt phase transition in ZnMnSe heterostructures Litvinov, D.; Gerthsen, D.; Rosenauer, A. Applied Physics Letters, Vol. 85, Issue 5 https://doi.org/10.1063/1.1775285	journal	August 2004
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
First phase nucleation in silicon–transition‐metal planar interfaces Walser, R. M.; Bené, R. W. Applied Physics Letters, Vol. 28, Issue 10 https://doi.org/10.1063/1.88590	journal	May 1976
A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials Tipton, William W.; Hennig, Richard G. Journal of Physics: Condensed Matter, Vol. 25, Issue 49 https://doi.org/10.1088/0953-8984/25/49/495401	journal	November 2013
Interface structure of a topological insulator/superconductor heterostructure Wang, Mei-Xiao; Li, Ping; Xu, Jin-Peng New Journal of Physics, Vol. 16, Issue 12 https://doi.org/10.1088/1367-2630/16/12/123043	journal	December 2014
Correlated magnetic and transport properties in the charge-density-wave states of V Se 2 Thompson, A. H.; Silbernagel, B. G. Physical Review B, Vol. 19, Issue 7 https://doi.org/10.1103/PhysRevB.19.3420	journal	April 1979
Global space-group optimization problem: Finding the stablest crystal structure without constraints Trimarchi, Giancarlo; Zunger, Alex Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104113	journal	March 2007
Computationally driven experimental discovery of the CeIr 4 In compound Fredeman, D. J.; Tobash, P. H.; Torrez, M. A. Physical Review B, Vol. 83, Issue 22 https://doi.org/10.1103/PhysRevB.83.224102	journal	June 2011
Density functional theory calculations of the turbostratically disordered compound [ ( SnSe ) 1 + y ] m ( VSe 2 ) n Rudin, Sven P.; Johnson, David C. Physical Review B, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevB.91.144203	journal	April 2015
Computational and experimental investigation for new transition metal selenides and sulfides: The importance of experimental verification for stability Narayan, Awadhesh; Bhutani, Ankita; Rubeck, Samantha Physical Review B, Vol. 94, Issue 4 https://doi.org/10.1103/PhysRevB.94.045105	journal	July 2016
High-Pressure Phases of Silane Pickard, Chris J.; Needs, R. J. Physical Review Letters, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevLett.97.045504	journal	July 2006
Anomalous Hall effect Nagaosa, Naoto; Sinova, Jairo; Onoda, Shigeki Reviews of Modern Physics, Vol. 82, Issue 2 https://doi.org/10.1103/RevModPhys.82.1539	journal	May 2010
Interface-induced phenomena in magnetism Hellman, Frances; Hoffmann, Axel; Tserkovnyak, Yaroslav Reviews of Modern Physics, Vol. 89, Issue 2 https://doi.org/10.1103/RevModPhys.89.025006	journal	June 2017
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
Thermodynamic limit for synthesis of metastable inorganic materials Aykol, Muratahan; Dwaraknath, Shyam S.; Sun, Wenhao Science Advances, Vol. 4, Issue 4 https://doi.org/10.1126/sciadv.aaq0148	journal	April 2018
The Mn-Se (manganese-selenium) system Schlesinger, M. E. Journal of Phase Equilibria, Vol. 19, Issue 6 https://doi.org/10.1361/105497198770341798	journal	December 1998
Transport properties of VSe ₂ monolayers separated by bilayers of BiSe Hite, Omar K.; Nellist, Michael; Ditto, Jeffery Journal of Materials Research, Vol. 31, Issue 7 https://doi.org/10.1557/jmr.2015.354	journal	December 2015

Similar Records

Synthesis, structure and electrical properties of a new tin vanadium selenide

Journal Article · Sat Jun 15 00:00:00 EDT 2013 · Journal of Solid State Chemistry · OSTI ID:22306324

Targeted synthesis of predicted metastable compounds using modulated elemental reactants

Journal Article · Sun Feb 12 19:00:00 EST 2023 · Journal of Vacuum Science and Technology A · OSTI ID:1924380

Controlling the growth morphology and phase segregation of Mn-doped Ga{sub 2}Se{sub 3} on Si(001).

Journal Article · Mon Apr 18 00:00:00 EDT 2011 · Phys. Rev. B · OSTI ID:1018897

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemical structure
heterostructures
layers
precursors
transition metals

Predicting and Synthesizing Interface Stabilized 2D Layers

Citation Formats

References (50)

Similar Records

Related Subjects