Two-dimensional Dirac semimetal based on the alkaline earth metal CaP3

Kang, Seoung-Hun; Luo, Wei; Yeom, Sinchul; Zheng, Yaling; Yoon, Mina

doi:10.1103/physrevmaterials.7.124202

Title: Two-dimensional Dirac semimetal based on the alkaline earth metal CaP 3

Journal Article · 13 December 2023 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.7.124202 · OSTI ID:2281167

Kang, Seoung-Hun ^[1]; Luo, Wei ^[2]; Yeom, Sinchul ^[1]; Zheng, Yaling ^[3];

^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
University of Tennessee, Knoxville, TN (United States)

Using an evolutionary algorithm in combination with first-principles density-functional theory calculations, we identify a two-dimensional (2D) CaP 3 monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the Dirac state predicted by the theoretical symmetry analysis is also confirmed by first-principles electronic band structure calculations. We find that the energy position of the Dirac state can be tuned by strain, while the Dirac state is unstable against an external electric field since it breaks the spatial inversion symmetry. In conclusion, our findings should be instrumental in the development of 2D Dirac fermions based on light elements for their application in nanoelectronic devices and topological electronics.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2281167

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 12 Vol. 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (39)

Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones Malko, Daniel; Neiss, Christian; Viñes, Francesc Physical Review Letters, Vol. 108, Issue 8 https://doi.org/10.1103/PhysRevLett.108.086804	journal	February 2012
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
Multiple unpinned Dirac points in group-Va single-layers with phosphorene structure Lu, Yunhao; Zhou, Di; Chang, Guoqing npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.11	journal	June 2016
Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium Liu, Cheng-Cheng; Feng, Wanxiang; Yao, Yugui Physical Review Letters, Vol. 107, Issue 7 https://doi.org/10.1103/PhysRevLett.107.076802	journal	August 2011
Dirac Semimetals in Two Dimensions Young, Steve M.; Kane, Charles L. Physical Review Letters, Vol. 115, Issue 12 https://doi.org/10.1103/PhysRevLett.115.126803	journal	September 2015
Multiple Dirac Points and Hydrogenation-Induced Magnetism of Germanene Layer on Al (111) Surface Liu, G.; Liu, S. B.; Xu, B. The Journal of Physical Chemistry Letters, Vol. 6, Issue 24 https://doi.org/10.1021/acs.jpclett.5b02413	journal	December 2015
Origin of strong red emission in Er³⁺-based upconversion materials: role of intermediate states and cross relaxation Lee, Chiho; Park, Heeyeon; Kim, Woong Physical Chemistry Chemical Physics, Vol. 21, Issue 43 https://doi.org/10.1039/C9CP04692E	journal	January 2019
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems Yu, Victor Wen-zhe; Moussa, Jonathan; Kůs, Pavel Computer Physics Communications, Vol. 262 https://doi.org/10.1016/j.cpc.2020.107808	journal	May 2021
Computational prediction of two-dimensional group-IV mono-chalcogenides Singh, Arunima K.; Hennig, Richard G. Applied Physics Letters, Vol. 105, Issue 4 https://doi.org/10.1063/1.4891230	journal	July 2014
Defect-induced diverse electronic, magnetic and optical properties in monolayer CaP3 Li, Zhongjun; Qian, Mingzhi; Zhao, Honglian Materials Today Communications, Vol. 23 https://doi.org/10.1016/j.mtcomm.2020.100925	journal	June 2020
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
Crystal structure prediction via particle-swarm optimization Wang, Yanchao; Lv, Jian; Zhu, Li Physical Review B, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevB.82.094116	journal	September 2010
Quantum Spin Hall Effect in Graphene Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevLett.95.226801	journal	November 2005
CaP₃: A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility Lu, Ning; Zhuo, Zhiwen; Guo, Hongyan The Journal of Physical Chemistry Letters, Vol. 9, Issue 7 https://doi.org/10.1021/acs.jpclett.8b00595	journal	March 2018
Dirac Fermions in Borophene Feng, Baojie; Sugino, Osamu; Liu, Ro-Ya Physical Review Letters, Vol. 118, Issue 9 https://doi.org/10.1103/PhysRevLett.118.096401	journal	March 2017
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions Huhn, William P.; Lange, Björn; Yu, Victor Wen-zhe Computer Physics Communications, Vol. 254 https://doi.org/10.1016/j.cpc.2020.107314	journal	September 2020
Model for a Quantum Hall Effect without Landau Levels: Condensed-Matter Realization of the "Parity Anomaly" Haldane, F. D. M. Physical Review Letters, Vol. 61, Issue 18 https://doi.org/10.1103/PhysRevLett.61.2015	journal	October 1988
Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition Ma, Fengxian; Jiao, Yalong; Gao, Guoping Nano Letters, Vol. 16, Issue 5 https://doi.org/10.1021/acs.nanolett.5b05292	journal	April 2016
Z2 Topological Order and the Quantum Spin Hall Effect Kane, C. L.; Mele, E. J. Physical Review Letters, Vol. 95, Issue 14, Article No. 146802 https://doi.org/10.1103/PhysRevLett.95.146802	journal	September 2005
Strain Engineering of Graphene’s Electronic Structure Pereira, Vitor M.; Castro Neto, A. H. Physical Review Letters, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevLett.103.046801	journal	July 2009
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Observation of tunable band gap and anisotropic Dirac semimetal state in black phosphorus Kim, J.; Baik, S. S.; Ryu, S. H. Science, Vol. 349, Issue 6249 https://doi.org/10.1126/science.aaa6486	journal	August 2015
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. Physical Review Letters, Vol. 112, Issue 8 https://doi.org/10.1103/PhysRevLett.112.085502	journal	February 2014
The electronic properties of graphene Castro Neto, A. H.; Guinea, F.; Peres, N. M. R. Reviews of Modern Physics, Vol. 81, Issue 1, p. 109-162 https://doi.org/10.1103/RevModPhys.81.109	journal	January 2009
Two-dimensional spin-orbit Dirac point in monolayer HfGeTe Guan, Shan; Liu, Ying; Yu, Zhi-Ming Physical Review Materials, Vol. 1, Issue 5 https://doi.org/10.1103/PhysRevMaterials.1.054003	journal	October 2017
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Cahangirov, S.; Topsakal, M.; Aktürk, E. Physical Review Letters, Vol. 102, Issue 23 https://doi.org/10.1103/PhysRevLett.102.236804	journal	June 2009
Monolayer of the 5 d transition metal trichloride OsCl 3 : A playground for two-dimensional magnetism, room-temperature quantum anomalous Hall effect, and topological phase transitions Sheng, Xian-Lei; Nikolić, Branislav K. Physical Review B, Vol. 95, Issue 20 https://doi.org/10.1103/PhysRevB.95.201402	journal	May 2017
Two-Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties Jiao, Yalong; Ma, Fengxian; Bell, John Angewandte Chemie, Vol. 128, Issue 35 https://doi.org/10.1002/ange.201604369	journal	July 2016
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Two dimensional Dirac carbon allotropes from graphene Xu, Li-Chun; Wang, Ru-Zhi; Miao, Mao-Sheng Nanoscale, Vol. 6, Issue 2 https://doi.org/10.1039/C3NR04463G	journal	January 2014
Theoretical prediction of HfB ₂ monolayer, a two-dimensional Dirac cone material with remarkable Fermi velocity Liu, Zhongfei; Wang, Peihong; Cui, Qiaoyu RSC Advances, Vol. 9, Issue 5 https://doi.org/10.1039/C8RA08291J	journal	January 2019
Spin-orbit semimetals in the layer groups Wieder, Benjamin J.; Kane, C. L. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155108	journal	October 2016
Topological Crystalline Insulators Fu, Liang Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.106802	journal	March 2011
Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities Luo, Wei; Nakamura, Yuma; Park, Jinseon npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-020-00461-w	journal	January 2021
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
Significant enhancement of the thermoelectric properties of CaP₃ through reducing the dimensionality Zhu, Xue-Liang; Liu, Peng-Fei; Wu, Yi-Yuan Materials Advances, Vol. 1, Issue 9 https://doi.org/10.1039/D0MA00603C	journal	January 2020
Synthesis, Structure, and Properties of Boron- and Nitrogen-Doped Graphene Panchakarla, L. S.; Subrahmanyam, K. S.; Saha, S. K. Advanced Materials https://doi.org/10.1002/adma.200901285	journal	August 2009
Two-dimensional Dirac-line semimetals resistant to strong spin–orbit coupling Guo, Deping; Guo, Pengjie; Tan, Shijing Science Bulletin, Vol. 67, Issue 19 https://doi.org/10.1016/j.scib.2022.09.008	journal	October 2022

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Title: Two-dimensional Dirac semimetal based on the alkaline earth metal CaP 3

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