2D lattice; Ab initio structure; Density-functional-theory; Excitonic properties; Many body perturbation theory; Vibrational properties; Materials Science (all); Condensed Matter Physics
Abstract :
[en] In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX2 family. Our calculations reveal that the predicted SbX2 and BiX2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX2 monolayers from their bulk counterparts is experimentally viable.
Disciplines :
Physics
Author, co-author :
Mella, José D.; Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Santiago, Chile ; School of Engineering and Sciences, Universidad Adolfo Ibáñez, Santiago, Chile
NALABOTHULA, Muralidhar ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Muñoz, Francisco ; Center for the Development of Nanoscience and Nanotechnology (CEDENNA), Santiago, Chile ; Departamento de Física, Facultad de Ciencias, Universidad de Chile, Santiago, Chile
Rabe, Karin M.; Department of Physics and Astronomy, Rutgers University, Piscataway, United States
WIRTZ, Ludger ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Singh, Sobhit ; Department of Mechanical Engineering, University of Rochester, Rochester, United States ; Materials Science Program, University of Rochester, Rochester, United States
ROMERO, Aldo Humberto ; University of Luxembourg ; Department of Physics and Astronomy, West Virginia University, Morgantown, United States
External co-authors :
yes
Language :
English
Title :
Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics
This research was funded in part, by the Luxembourg National Research Fund (FNR), Inter Mobility 2DOPMA, grant reference 15627293. For the purpose of open access, the authors have applied a Creative Commons Attribution 4.0 International (CC BY 4.0) license to any Author Accepted Manuscript version arising from this submission. This work was also partially supported by Fondecyt Grants No. 1191353, 1231487, 1220715. J.D.M. was funded by the National Agency of Research and Development (ANID) through grants Fondecyt postdoctorado number 3200697 and Fondecyt regular number 1230747. F.M. was funded by the Center for the Development of Nanoscience and Nanotechnology CEDENNA AFB220001, and from Conicyt PIA/Anillo ACT192023. This research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02). We also acknowledge the use of University of Luxembourg high-performance computing (ULHPC) and computational resources awarded by XSEDE, a project supported by National Science Foundation grant number ACI-1053575. The authors also acknowledge the support from the Texas Advances Computer Center (with the Stampede2 and Bridges supercomputers). We also acknowledge the Super Computing System (Thorny Flat) at WVU, which is funded in part by the National Science Foundation (NSF) Major Research Instrumentation Program (MRI) Award #1726534, and West Virginia University. AHR also recognizes the support of West Virginia Research under the call research challenge grand program 2022 and NASA EPSCoR Award 80NSSC22M0173. KMR acknowledges support from the Office of Naval Research Grant N00014-21-1-2107. SS was supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, Quantum Information Science program under Award Number DE-SC-0020340. SS also acknowledges support from the University Research Awards at the University of Rochester.
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