Heterostructural Alloy Phase Diagram for (Cd1-xZnx)3As2

Brooks, Chase; Lany, Stephan

doi:10.1103/physrevmaterials.8.l061201

Title: Heterostructural Alloy Phase Diagram for (Cd_1-xZn_x)₃As₂

Journal Article · 18 June 2024 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.8.l061201 · OSTI ID:2395896

^[1];

^[2]

Univ. of Colorado, Boulder, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Alloying the topological semimetal Cd₃ As₂ with Zn₃ As₂ provides a potential route for controlling the electronic properties. We predict the alloy phase diagram from first-principles calculations, considering that both end members have a crystal structure derived from the antifluorite lattice, but with different arrangements of the unoccupied cation sites. To overcome the limitations of the regular solution approximation and to include short-range order effects, we perform Monte Carlo simulations, parameterize the temperature dependence of the mixing enthalpy ΔH_m, and perform thermodynamic integration of the free energy. The resulting phase diagram exhibits features that are unique to heterostructural alloy systems and provides computational predictions of solubility limits and composition ranges that are stable against spinodal decomposition.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2395896

Report Number(s):: NREL/JA--5K00-88458; MainId:89237; UUID:364ee271-67eb-4682-9784-c64d4ed83dd3; MainAdminId:72863

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 6 Vol. 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (39)

Widely Tunable Optical and Thermal Properties of Dirac Semimetal Cd ₃ As ₂ Chorsi, Hamid T.; Yue, Shengying; Iyer, Prasad P. Advanced Optical Materials, Vol. 8, Issue 8 https://doi.org/10.1002/adom.201901192	journal	February 2020
Thermal expansion and phase transitions of Cd3As2 and Zn3As2 Pietraszko, A.; Łukaszewicz, K. Physica Status Solidi (a), Vol. 18, Issue 2 https://doi.org/10.1002/pssa.2210180234	journal	August 1973
Monte Carlo study of entropy for face-centered cubic Ising antiferromagnets Binder, K. Zeitschrift f�r Physik B Condensed Matter, Vol. 45, Issue 1 https://doi.org/10.1007/BF01294277	journal	March 1981
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique Pashov, Dimitar; Acharya, Swagata; Lambrecht, Walter R. L. Computer Physics Communications, Vol. 249 https://doi.org/10.1016/j.cpc.2019.107065	journal	April 2020
Synthesis and Calculations of Wurtzite Al_1–xGd_xN Heterostructural Alloys Smaha, Rebecca W.; Yazawa, Keisuke; Norman, Andrew G. Chemistry of Materials, Vol. 34, Issue 23 https://doi.org/10.1021/acs.chemmater.2c02783	journal	November 2022
Combinatorial Synthesis of Cation-Disordered Manganese Tin Nitride MnSnN₂ Thin Films with Magnetic and Semiconducting Properties Rom, Christopher L.; Smaha, Rebecca W.; Melamed, Celeste L. Chemistry of Materials, Vol. 35, Issue 7 https://doi.org/10.1021/acs.chemmater.2c03826	journal	March 2023
The Crystal and Electronic Structures of Cd ₃ As ₂ , the Three-Dimensional Electronic Analogue of Graphene Ali, Mazhar N.; Gibson, Quinn; Jeon, Sangjun Inorganic Chemistry, Vol. 53, Issue 8 https://doi.org/10.1021/ic403163d	journal	March 2014
Perfect short-range ordered alloy with line-compound-like properties in the ZnSnN2:ZnO system Pan, Jie; Cordell, Jacob J.; Tucker, Garritt J. npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0331-8	journal	May 2020
SciPy 1.0: fundamental algorithms for scientific computing in Python Virtanen, Pauli; Gommers, Ralf; Oliphant, Travis E. Nature Methods https://doi.org/10.1038/s41592-019-0686-2	journal	February 2020
Topological Phase Transition in Single Crystals of (Cd1−xZnx)3As2 Lu, Hong; Zhang, Xiao; Bian, Yi Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-03559-2	journal	June 2017
Large single crystal growth, transport property and spectroscopic characterizations of three-dimensional Dirac semimetal Cd3As2 Sankar, R.; Neupane, M.; Xu, S. -Y. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep12966	journal	August 2015
Electronic and optical properties of topological semimetal Cd3As2 Mosca Conte, Adriano; Pulci, Olivia; Bechstedt, Friedhelm Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/srep45500	journal	April 2017
Solid phase immiscibility in GaInN Ho, I‐hsiu; Stringfellow, G. B. Applied Physics Letters, Vol. 69, Issue 18 https://doi.org/10.1063/1.117683	journal	October 1996
Molecular beam epitaxy of Cd ₃ As ₂ on a III-V substrate Schumann, Timo; Goyal, Manik; Kim, Honggyu APL Materials, Vol. 4, Issue 12 https://doi.org/10.1063/1.4972999	journal	December 2016
Computational discovery of stable and metastable ternary oxynitrides Sharan, Abhishek; Lany, Stephan The Journal of Chemical Physics, Vol. 154, Issue 23 https://doi.org/10.1063/5.0050356	journal	June 2021
Ternary nitride semiconductors in the rocksalt crystal structure Bauers, Sage R.; Holder, Aaron; Sun, Wenhao Proceedings of the National Academy of Sciences, Vol. 116, Issue 30 https://doi.org/10.1073/pnas.1904926116	journal	July 2019
Transport and optical properties of the Cd3-xZnxAs2 alloy system Rogers, L. M.; Jenkins, R. M.; Crocker, A. J. Journal of Physics D: Applied Physics, Vol. 4, Issue 6 https://doi.org/10.1088/0022-3727/4/6/310	journal	June 1971
Predicting Thermochemical Equilibria with Interacting Defects: Sr1−xCexMnO3−δ Alloys for Water Splitting Goyal, Anuj; Sanders, Michael D.; O’Hayre, Ryan P. PRX Energy, Vol. 3, Issue 1 https://doi.org/10.1103/PRXEnergy.3.013008	journal	February 2024
Physical Properties of Several II-V Semiconductors Turner, W. J.; Fischler, A. S.; Reese, W. E. Physical Review, Vol. 121, Issue 3 https://doi.org/10.1103/PhysRev.121.759	journal	February 1961
Rationalizing accurate structure prediction in the meta-GGA SCAN functional Yang, Julia H.; Kitchaev, Daniil A.; Ceder, Gerbrand Physical Review B, Vol. 100, Issue 3 https://doi.org/10.1103/PhysRevB.100.035132	journal	July 2019
Band energy dependence of defect formation in the topological semimetal Cd3As2 Brooks, Chase; van Schilfgaarde, Mark; Pashov, Dimitar Physical Review B, Vol. 107, Issue 22 https://doi.org/10.1103/PhysRevB.107.224110	journal	June 2023
Direct link between disorder and magnetoresistance in topological semimetals Nelson, Jocienne N.; Leahy, Ian A.; Rice, Anthony D. Physical Review B, Vol. 107, Issue 22 https://doi.org/10.1103/PhysRevB.107.L220206	journal	June 2023
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles calculations of the thermodynamic and structural properties of strained In x Ga 1 − x N and Al x Ga 1 − x N alloys Teles, L. K.; Furthmüller, J.; Scolfaro, L. M. R. Physical Review B, Vol. 62, Issue 4 https://doi.org/10.1103/PhysRevB.62.2475	journal	July 2000
Ab initio description of heterostructural alloys: Thermodynamic and structural properties of Mg x Zn 1 − x O and Cd x Zn 1 − x O Schleife, A.; Eisenacher, M.; Rödl, C. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245210	journal	June 2010
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys Muzyk, M.; Nguyen-Manh, D.; Kurzydłowski, K. J. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/PhysRevB.84.104115	journal	September 2011
Efficient determination of alloy ground-state structures Seko, Atsuto; Shitara, Kazuki; Tanaka, Isao Physical Review B, Vol. 90, Issue 17 https://doi.org/10.1103/PhysRevB.90.174104	journal	November 2014
Three-dimensional Dirac cone carrier dynamics in Na 3 Bi and Cd 3 As 2 Jenkins, G. S.; Lane, C.; Barbiellini, B. Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/PhysRevB.94.085121	journal	August 2016
Efficient determination of solid-state phase equilibrium with the multicell Monte Carlo method Antillon, Edwin; Ghazisaeidi, Maryam Physical Review E, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevE.101.063306	journal	June 2020
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Strain-Minimizing Tetrahedral Networks of Semiconductor Alloys Liu, Jefferson Z.; Trimarchi, Giancarlo; Zunger, Alex Physical Review Letters, Vol. 99, Issue 14 https://doi.org/10.1103/PhysRevLett.99.145501	journal	October 2007
Defects in C d 3 A s 2 epilayers via molecular beam epitaxy and strategies for reducing them Rice, A. D.; Park, K.; Hughes, E. T. Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevMaterials.3.121201	journal	December 2019
Probing configurational disorder in ZnGeN 2 using cluster-based Monte Carlo Cordell, Jacob J.; Pan, Jie; Tamboli, Adele C. Physical Review Materials, Vol. 5, Issue 2 https://doi.org/10.1103/PhysRevMaterials.5.024604	journal	February 2021
Novel phase diagram behavior and materials design in heterostructural semiconductor alloys Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F. Science Advances, Vol. 3, Issue 6 https://doi.org/10.1126/sciadv.1700270	journal	June 2017
Negative-pressure polymorphs made by heterostructural alloying Siol, Sebastian; Holder, Aaron; Steffes, James Science Advances, Vol. 4, Issue 4 https://doi.org/10.1126/sciadv.aaq1442	journal	April 2018
Gate-tuned quantum Hall states in Dirac semimetal (Cd _{1− x} Zn _x ) ₃ As ₂ Nishihaya, Shinichi; Uchida, Masaki; Nakazawa, Yusuke Science Advances, Vol. 4, Issue 5 https://doi.org/10.1126/sciadv.aar5668	journal	May 2018
Optimization by Simulated Annealing Kirkpatrick, S.; Gelatt, C. D.; Vecchi, M. P. Science, Vol. 220, Issue 4598 https://doi.org/10.1126/science.220.4598.671	journal	May 1983

Similar Records

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys

Journal Article · 2017 · Science Advances · OSTI ID:1364056

Holder, Aaron M.; Siol, Sebastian; Ndione, Paul F.; +13 more

Coherent phase equilibria in the Zn-Cd-Te system and liquid-phase epitaxy of elastically strained Zn{sub x}Cd{sub 1-x}Te alloy layers

Journal Article · 2011 · Semiconductors · OSTI ID:22004783

Sizov, F F; Moshnikov, V A

Formation of transition layer of heterostructures Zn/sub x/Cd/sub 1-x/Te-InSb(InAs) during vacuum epitaxy

Journal Article · 1987 · Inorg. Mater. (Engl. Transl.); (United States) · OSTI ID:5797363

Kulikova, O V; Markus, M M; Radautsan, S I

Related Subjects

36 MATERIALS SCIENCE
Dirac semimetal
Monte Carlo methods
density functional theory
disordered alloys
first-principle calculations
phase diagrams
phase separation
topological materials

Title: Heterostructural Alloy Phase Diagram for (Cd1-xZnx)3As2

Citation Formats

References (39)

Similar Records

Related Subjects

Title: Heterostructural Alloy Phase Diagram for (Cd_1-xZn_x)₃As₂