Electronic and mechanical responses of two-dimensional HfS2, HfSe2, ZrS2, and ZrSe2 from first-principles

Mohammad SALAVATI

PDF(2337 KB)
PDF(2337 KB)
Front. Struct. Civ. Eng. ›› 2019, Vol. 13 ›› Issue (2) : 486-494. DOI: 10.1007/s11709-018-0491-5
RESEARCH ARTICLE

Electronic and mechanical responses of two-dimensional HfS2, HfSe2, ZrS2, and ZrSe2 from first-principles

Author information +
History +

Abstract

During the last decade, numerous high-quality two-dimensional (2D) materials with semiconducting electronic character have been synthesized. Recent experimental study (Sci. Adv. 2017;3: e1700481) nevertheless confirmed that 2D ZrSe2 and HfSe2 are among the best candidates to replace the silicon in nanoelectronics owing to their moderate band-gap. We accordingly conducted first-principles calculations to explore the mechanical and electronic responses of not only ZrSe2 and HfSe2, but also ZrS2 and HfS2 in their single-layer and free-standing form. We particularly studied the possibility of engineering of the electronic properties of these attractive 2D materials using the biaxial or uniaxial tensile loadings. The comprehensive insight provided concerning the intrinsic properties of HfS2, HfSe2, ZrS2, and ZrSe2 can be useful for their future applications in nanodevices.

Keywords

2D materials / mechanical / electronic / DFT

Cite this article

Download citation ▾
Mohammad SALAVATI. Electronic and mechanical responses of two-dimensional HfS2, HfSe2, ZrS2, and ZrSe2 from first-principles. Front. Struct. Civ. Eng., 2019, 13(2): 486‒494 https://doi.org/10.1007/s11709-018-0491-5

References

[1]
Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A. Electric field effect in atomically thin carbon films. Science, 2004, 306(5696): 666–669
CrossRef Google scholar
[2]
Geim A K, Novoselov K S. The rise of graphene. Nature Materials, 2007, 6(3): 183–191
CrossRef Google scholar
[3]
Guinea F, Katsnelson M I, Geim K. Energy gaps and zero-field quantum Hall effect in graphene by strain engineering. Nature Physics, 2010, 6(1): 30–33
CrossRef Google scholar
[4]
Lherbier A, Botello-Méndez A R, Jean-Christophe C. Electronic and optical properties of pristine and oxidized borophene. 2D Materials, 2016, 3: 45006
[5]
Lherbier A, Blase X, Niquet Y M, Triozon F, Roche S. Charge transport in chemically doped 2D graphene. Physical Review Letters, 2008, 101(3): 036808
CrossRef Google scholar
[6]
Martins T B, Miwa R H, Da Silva A J R, Fazzio A. Electronic and transport properties of boron-doped graphene nanoribbons. Physical Review Letters, 2007, 98(19): 196803
CrossRef Google scholar
[7]
Geim A K, Grigorieva I V. Van der Waals heterostructures. Nature, 2013, 499(7459): 419–425
CrossRef Google scholar
[8]
Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N, Strano M S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature Nanotechnology, 2012, 7(11): 699–712
CrossRef Google scholar
[9]
Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A. Single-layer MoS2 transistors. Nature Nanotechnology, 2011, 6(3): 147–150
CrossRef Google scholar
[10]
Mleczko M J, Zhang C, Lee H R, Kuo H H, Magyari-Köpe B, Moore R G, Shen Z X, Fisher I R, Nishi Y, Pop E. HfSe2 and ZrSe2: two-dimensional semiconductors with native high-k oxides. Science Advances, 2017, 3(8): e1700481
CrossRef Google scholar
[11]
Mortazavi B, Pereira L F C, Jiang J W, Rabczuk T. Modelling heat conduction in polycrystalline hexagonal boron-nitride films. Scientific Reports, 2015, 5(1): 13228
CrossRef Google scholar
[12]
Mortazavi B, Cuniberti G, Rabczuk T. Mechanical properties and thermal conductivity of graphitic carbon nitride: a molecular dynamics study. Computational Materials Science, 2015, 99: 285–289
[13]
Mortazavi B, Hassouna F, Laachachi A, Rajabpour A, Ahzi S, Chapron D, Toniazzo V, Ruch D. Experimental and multiscale modeling of thermal conductivity and elastic properties of PLA/expanded graphite polymer nanocomposites. Thermochimica Acta, 2013, 552: 106–113
CrossRef Google scholar
[14]
Mortazavi B, Rahaman O, Rabczuk T, Pereira L F C. Thermal conductivity and mechanical properties of nitrogenated holey graphene. Carbon, 2016, 106: 1–8
CrossRef Google scholar
[15]
Mortazavi B. Ultra high stiffness and thermal conductivity of graphene like C3N. Carbon, 2017, 118: 25–34
CrossRef Google scholar
[16]
Shahrokhi M. Tuning the band gap and optical spectra of monolayer penta-graphene under in-plane biaxial strains. Optik (Stuttgart), 2017, 136: 205–214
CrossRef Google scholar
[17]
Mortazavi B, Shahrokhi M, Rabczuk T, Pereira L F C. Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne. Carbon, 2017, 123: 344–353
CrossRef Google scholar
[18]
Mortazavi B, Shahrokhi M, Makaremi M, Rabczuk T. Theoretical realization of Mo2P; a novel stable 2D material with superionic conductivity and attractive optical properties. Applied Materials Today, 2017, 9: 292–299
CrossRef Google scholar
[19]
Mortazavi B, Rahaman O, Dianat A, Rabczuk T. Mechanical responses of borophene sheets: a first-principles study. Physical Chemistry Chemical Physics, 2016, 18(39): 27405–27413
CrossRef Google scholar
[20]
Mortazavi B, Rabczuk T. Multiscale modeling of heat conduction in graphene laminates. Carbon, 2015, 85: 1–7
CrossRef Google scholar
[21]
Shahrokhi M, Leonard C. Quasi-particle energies and optical excitations of wurtzite BeO and its nanosheet. Journal of Alloys and Compounds, 2016, 682: 254–262
CrossRef Google scholar
[22]
Shahrokhi M, Leonard C. Tuning the band gap and optical spectra of silicon-doped graphene: many-body effects and excitonic states. Journal of Alloys and Compounds, 2017, 693: 1185–1196
CrossRef Google scholar
[23]
Salavati M, Ghasemi H, Rabczuk T. Electromechanical properties of Boron Nitride Nanotube: atomistic bond potential and equivalent mechanical energy approach. Journal of Computational Materials Science 2018, 149: 460–465
CrossRef Google scholar
[24]
Shahrokhi M, Naderi S, Fathalian A. Ab initio calculations of optical properties of B2C graphene sheet. Solid State Communications, 2012, 152(12): 1012–1017
CrossRef Google scholar
[25]
Shahrokhi M. Quasi-particle energies and optical excitations of novel porous graphene phases from first-principles many-body calculations. Diamond and Related Materials, 2017, 77: 35–40
CrossRef Google scholar
[26]
Behzad S, Chegel R, Moradian R, Shahrokhi M. Theoretical exploration of structural, electro-optical and magnetic properties of gallium-doped silicon carbide nanotubes. Superlattices and Microstructures, 2014, 73: 185–192
CrossRef Google scholar
[27]
Shahrokhi M, Moradian R. Structural, electronic and optical properties of Zn1−xZrxO nanotubes: first principles study. Indian Journal of Physics, 2015, 89(3): 249–256
CrossRef Google scholar
[28]
Mortazavi B, Rabczuk T. Boron monochalcogenides; stable and strong two-dimensional wide bang-gap semiconductors. Energies, 2018, 11(6): 1573
[29]
Mortazavi B, Dianat A, Rahaman O, Cuniberti G, Rabczuk T. Borophene as an anode material for Ca, Mg, Na or Li ion storage: a first-principle study. Journal of Power Sources, 2016, 329: 456–461
CrossRef Google scholar
[30]
Mortazavi B, Berdiyorov G R, Shahrokhi M, Rabczuk T. Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides. Journal of Alloys and Compounds, 2018, 739: 643–652
CrossRef Google scholar
[31]
Talebi H, Silani M, Rabczuk T. Concurrent multiscale modeling of three dimensional crack and dislocation propagation. Advances in Engineering Software, 2015, 80: 82–92
CrossRef Google scholar
[32]
Talebi H, Silani M, Bordas S P A, Kerfriden P, Rabczuk T. A computational library for multiscale modeling of material failure. Computational Mechanics, 2014, 53(5): 1047–1071
CrossRef Google scholar
[33]
Budarapu P R, Gracie R, Bordas S P A, Rabczuk T. An adaptive multiscale method for quasi-static crack growth. Computational Mechanics, 2014, 53(6): 1129–1148
CrossRef Google scholar
[34]
Budarapu P R, Gracie R, Yang S W, Zhuang X, Rabczuk T. Efficient coarse graining in multiscale modeling of fracture. Theoretical and Applied Fracture Mechanics, 2014, 69: 126–143
CrossRef Google scholar
[35]
Silani M, Talebi H, Hamouda A M, Rabczuk T. Nonlocal damage modelling in clay/epoxy nanocomposites using a multiscale approach. Journal of Computational Science, 2016, 15: 18–23
CrossRef Google scholar
[36]
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B: Condensed Matter and Materials Physics, 1999, 59(3): 1758–1775
CrossRef Google scholar
[37]
Kresse G, Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 1996, 6(1): 15–50
CrossRef Google scholar
[38]
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B: Condensed Matter and Materials Physics, 1996, 54(16): 11169–11186
CrossRef Google scholar
[39]
Perdew J, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18): 3865–3868
CrossRef Google scholar
[40]
Humphrey W, Dalke A, Schulten K. VMD: visual molecular dynamics. Journal of Molecular Graphics, 1996, 14(1): 33–38
CrossRef Google scholar
[41]
Momma K, Izumi F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. Journal of Applied Crystallography, 2011, 44(6): 1272–1276
CrossRef Google scholar
[42]
Monkhorst H, Pack J. Special points for Brillouin zone integrations. Physical Review B: Condensed Matter and Materials Physics, 1976, 13(12): 5188–5192
CrossRef Google scholar
[43]
Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E. Influence of the exchange screening parameter on the performance of screened hybrid functionals. Journal of Chemical Physics, 2006, 125(22): 224106
CrossRef Google scholar
[44]
Shishkin M, Kresse G. Self-consistent GW calculations for semiconductors and insulators. Phys Rev B, 2007, 75(23): 235102
CrossRef Google scholar
[45]
Shishkin M, Marsman M, Kresse G. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. Physical Review Letters, 2007, 99(24): 246403
CrossRef Google scholar
[46]
Li J, Medhekar N V, Shenoy V B. Bonding charge density and ultimate strength of monolayer transition metal dichalcogenides. Journal of Physical Chemistry C, 2013, 117(30): 15842–15848
CrossRef Google scholar
[47]
Mortazavi B, Rahaman O, Makaremi M, Dianat A, Cuniberti G, Rabczuk T. First-principles investigation of mechanical properties of silicene, germanene and stanene. Physica E: Low-Dimensional System and Nanostructures, 2017, 87: 228–232
CrossRef Google scholar
[48]
Silvi B, Savin A. Classification of chemical-bonds based on topological analysis of electron localization functions. Nature, 1994, 371(6499): 683–686
CrossRef Google scholar
[49]
Henkelman G, Arnaldsson A, Jónsson H. A fast and robust algorithm for Bader decomposition of charge density. Computational Materials Science, 2006, 36(3): 354–360
CrossRef Google scholar
[50]
Guo H, Lu N, Wang L, Wu X, Zeng X C. Tuning electronic and magnetic properties of early transition-metal dichalcogenides via tensile strain. Journal of Physical Chemistry C, 2014, 118(13): 7242–7249
CrossRef Google scholar

RIGHTS & PERMISSIONS

2018 Higher Education Press and Springer-Verlag GmbH Germany, part of Springer Nature
AI Summary AI Mindmap
PDF(2337 KB)

Accesses

Citations

Detail

Sections
Recommended

/