Frustration and Atomic Ordering in a Monolayer Semiconductor Alloy

Azizi, Amin; Dogan, Mehmet; Cain, Jeffrey D.; Eskandari, Rahmatollah; Yu, Xuanze; Glazer, Emily C.; Cohen, Marvin L.; Zettl, Alex

doi:10.1103/physrevlett.124.096101

Title: Frustration and Atomic Ordering in a Monolayer Semiconductor Alloy

Journal Article · 05 March 2020 · Physical Review Letters

DOI: https://doi.org/10.1103/physrevlett.124.096101 · OSTI ID:1607414

^[1];

^[2];

^[2]; Eskandari, Rahmatollah ^[1]; Yu, Xuanze ^[1];

^[1]; Cohen, Marvin L. ^[2]; Zettl, Alex ^[2]

Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Frustrated interactions can lead to short-range ordering arising from incompatible interactions of fundamental physical quantities with the underlying lattice. The simplest example is the triangular lattice of spins with antiferromagnetic interactions, where the nearest-neighbor spin-spin interactions cannot simultaneously be energy minimized. In this work, we show that engineering frustrated interactions is a possible route for controlling structural and electronic phenomena in semiconductor alloys. Using aberration-corrected scanning transmission electron microscopy in conjunction with density functional theory calculations, we demonstrate atomic ordering in a two-dimensional semiconductor alloy as a result of the competition between geometrical constraints and nearest-neighbor interactions. Statistical analyses uncover the presence of short-range ordering in the lattice. In addition, we show how the induced ordering can be used as another degree of freedom to considerably modify the band gap of monolayer semiconductor alloys.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; DMR-1807233; DMR-1926004; AC02-05-CH11231

OSTI ID:: 1607414

Alternate ID(s):: OSTI ID: 1603741

Journal Information:: Physical Review Letters, Vol. 124, Issue 9; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (31)

Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide van der Zande, Arend M.; Huang, Pinshane Y.; Chenet, Daniel A. Nature Materials, Vol. 12, Issue 6, p. 554-561 https://doi.org/10.1038/nmat3633	journal	May 2013
Structurally ordered intermetallic platinum–cobalt core–shell nanoparticles with enhanced activity and stability as oxygen reduction electrocatalysts Wang, Deli; Xin, Huolin L.; Hovden, Robert Nature Materials, Vol. 12, Issue 1, p. 81-87 https://doi.org/10.1038/nmat3458	journal	October 2012
Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes Lei, Zhifeng; Liu, Xiongjun; Wu, Yuan Nature, Vol. 563, Issue 7732 https://doi.org/10.1038/s41586-018-0685-y	journal	November 2018
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
Freestanding van der Waals Heterostructures of Graphene and Transition Metal Dichalcogenides Azizi, Amin; Eichfeld, Sarah; Geschwind, Gayle ACS Nano, Vol. 9, Issue 5 https://doi.org/10.1021/acsnano.5b01677	journal	May 2015
Antiferromagnetism. The Triangular Ising Net Wannier, G. H. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.357	journal	July 1950
Directed assembly of Ru nanoclusters on Ru(0001)-supported graphene: STM studies and atomistic modeling Engstfeld, Albert K.; Hoster, Harry E.; Behm, R. Juergen Physical Review B, Vol. 86, Issue 8 https://doi.org/10.1103/PhysRevB.86.085442	journal	August 2012
Ordering‐induced changes in the optical spectra of semiconductor alloys Bernard, J. E.; Wei, S. ‐H.; Wood, D. M. Applied Physics Letters, Vol. 52, Issue 4 https://doi.org/10.1063/1.99503	journal	January 1988
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases Barone, Vincenzo; Casarin, Maurizio; Forrer, Daniel Journal of Computational Chemistry, Vol. 30, Issue 6 https://doi.org/10.1002/jcc.21112	journal	April 2009
Stable Monolayer Transition Metal Dichalcogenide Ordered Alloys with Tunable Electronic Properties Tan, Teck L.; Ng, Man-Fai; Eda, Goki The Journal of Physical Chemistry C, Vol. 120, Issue 5 https://doi.org/10.1021/acs.jpcc.5b10739	journal	February 2016
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Ground state spin orderings of the triangular Ising model with the nearest and next nearest neighbor interaction Metcalf, B. D. Physics Letters A, Vol. 46, Issue 5 https://doi.org/10.1016/0375-9601(74)90247-3	journal	January 1974
Geometric frustration in buckled colloidal monolayers Han, Yilong; Shokef, Yair; Alsayed, Ahmed M. Nature, Vol. 456, Issue 7224 https://doi.org/10.1038/nature07595	journal	December 2008
Defect Coupling and Sub-Angstrom Structural Distortions in W _{1– x} Mo _x S ₂ Monolayers Azizi, Amin; Wang, Yuanxi; Stone, Greg Nano Letters, Vol. 17, Issue 5 https://doi.org/10.1021/acs.nanolett.6b05045	journal	April 2017
Complex Ordered Patterns in Mechanical Instability Induced Geometrically Frustrated Triangular Cellular Structures Kang, Sung Hoon; Shan, Sicong; Košmrlj, Andrej Physical Review Letters, Vol. 112, Issue 9 https://doi.org/10.1103/PhysRevLett.112.098701	journal	March 2014
Layer-Dependent Electronic Structure of Atomically Resolved Two-Dimensional Gallium Selenide Telluride Azizi, Amin; Antonius, Gabriel; Regan, Emma Nano Letters, Vol. 19, Issue 3 https://doi.org/10.1021/acs.nanolett.8b04802	journal	February 2019
Antiferromagnetic Ising Model on a Triangular Lattice Saito, Yukio; Igeta, Kazuhiro Journal of the Physical Society of Japan, Vol. 53, Issue 9 https://doi.org/10.1143/JPSJ.53.3060	journal	September 1984
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Atomic ordering in Ga 0.47 In 0.53 As and Ga x In 1 − x As y P 1 − y alloy semiconductors Shahid, M. A.; Mahajan, S.; Laughlin, D. E. Physical Review Letters, Vol. 58, Issue 24 https://doi.org/10.1103/PhysRevLett.58.2567	journal	June 1987
Atomic ordering in III/V semiconductor alloys Stringfellow, G. B. Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, Vol. 9, Issue 4 https://doi.org/10.1116/1.585761	journal	July 1991
Short- and long-range-order effects on the electronic properties of III-V semiconductor alloys Mäder, Kurt A.; Zunger, Alex Physical Review B, Vol. 51, Issue 16 https://doi.org/10.1103/PhysRevB.51.10462	journal	April 1995
Monte Carlo study of a compressible Ising antiferromagnet on a triangular lattice Gu, Lei; Chakraborty, Bulbul; Garrido, P. L. Physical Review B, Vol. 53, Issue 18 https://doi.org/10.1103/PhysRevB.53.11985	journal	May 1996
Dislocation motion and grain boundary migration in two-dimensional tungsten disulphide Azizi, Amin; Zou, Xiaolong; Ercius, Peter Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5867	journal	September 2014
Equation of State Calculations by Fast Computing Machines Metropolis, Nicholas; Rosenbluth, Arianna W.; Rosenbluth, Marshall N. The Journal of Chemical Physics, Vol. 21, Issue 6 https://doi.org/10.1063/1.1699114	journal	June 1953
Visualization and quantification of transition metal atomic mixing in Mo_1−xW_xS₂ single layers Dumcenco, Dumitru O.; Kobayashi, Haruka; Liu, Zheng Nature Communications, Vol. 4, Article No. 1351 https://doi.org/10.1038/ncomms2351	journal	January 2013
Theory of Ferroelectric ZrO ₂ Monolayers on Si Dogan, Mehmet; Ismail-Beigi, Sohrab The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b01073	journal	May 2019
2-Dimensional Transition Metal Dichalcogenides with Tunable Direct Band Gaps: MoS _2(1-x) Se _2x Monolayers Mann, John; Ma, Quan; Odenthal, Patrick M. Advanced Materials, Vol. 26, Issue 9 https://doi.org/10.1002/adma.201304389	journal	December 2013
Spontaneous Formation of Atomically Thin Stripes in Transition Metal Dichalcogenide Monolayers Azizi, Amin; Wang, Yuanxi; Lin, Zhong Nano Letters, Vol. 16, Issue 11 https://doi.org/10.1021/acs.nanolett.6b03075	journal	October 2016
Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se and Te) Gan, Li-Yong; Zhang, Qingyun; Zhao, Yu-Jun Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06691	journal	October 2014
Tunable Band Gap Photoluminescence from Atomically Thin Transition-Metal Dichalcogenide Alloys Chen, Yanfeng; Xi, Jinyang; Dumcenco, Dumitru O. ACS Nano, Vol. 7, Issue 5, p. 4610-4616 https://doi.org/10.1021/nn401420h	journal	April 2013
Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling Tongay, Sefaattin; Sahin, Hasan; Ko, Changhyun Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4252	journal	February 2014

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Title: Frustration and Atomic Ordering in a Monolayer Semiconductor Alloy

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