Abstract
We predict a series of new two-dimensional (2D) inorganic materials made of silicon and carbon elements (2D Si x C1-x ) based on density functional theory. Our calculations on optimized structure, phonon dispersion, and finite temperature molecular dynamics confirm the stability of 2D Si x C1-x sheets in a two-dimensional, graphene-like, honeycomb lattice. The electronic band gaps vary from zero to 2.5 eV as the ratio x changes in 2D Si x C1-x changes, suggesting a versatile electronic structure in these sheets. Interestingly, among these structures Si0.25C0.75 and Si0.75C0.25 with graphene-like superlattices are semimetals with zero band gap as their π and π* bands cross linearly at the Fermi level. Atomic structural searches based on particle-swarm optimization show that the ordered 2D Si x C1-x structures are energetically favorable. Optical absorption calculations demonstrate that the 2D silicon-carbon hybrid materials have strong photoabsorption in visible light region, which hold promising potential in photovoltaic applications. Such unique electronic and optical properties in 2D Si x C1-x have profound implications in nanoelectronic and photovoltaic device applications.
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References
Novoselov K S A, Geim A K, Morozov S V, et al. Two-dimensional gas of massless Dirac fermions in graphene. Nature, 2005, 438: 197–200
Geim A K. Graphene: Status and prospects. Science, 2009, 324: 1529–1534
Zhang Y, Tan Y W, Stormer H L, et al. Experimental observation of the quantum Hall effect and Berry’s phase in graphene. Nature, 2005, 438: 201–204
Wang Z F, Liu Z, Liu F. Quantum anomalous Hall effect in 2D organic topological insulators. Phys Rev Lett, 2013, 110: 196801
Cahangirov S, Topsakal M, Aktürk E, et al. Two- and one-dimensional honeycomb structures of silicon and germanium. Phys Rev Lett, 2009, 102: 236804
Liu C C, Feng W, Yao Y. Quantum spin Hall effect in silicene and two-dimensional germanium. Phys Rev Lett, 2011, 107: 076802
Feng B, Ding Z, Meng S, et al. Evidence of silicene in honeycomb structures of silicon on Ag (111). Nano Lett, 2012, 12: 3507–3511
Vogt P, De Padova P, Quaresima C, et al. Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon. Phys Rev Lett, 2012, 108: 155501
Fleurence A, Friedlein R, Ozaki T, et al. Experimental evidence for epitaxial silicene on diboride thin films. Phys Rev Lett, 2012, 108: 245501
Lalmi B, Oughaddou H, Enriquez H, et al. Epitaxial growth of a silicene sheet. Appl Phys Lett, 2010, 97: 223009
Lin C L, Arafune R, Kawahara K, et al. Substrate-induced symmetry breaking in silicene. Phys Rev Lett, 2013, 110: 076801
Chen L, Liu C C, Feng B, et al. Evidence for Dirac fermions in a honeycomb lattice based on silicon. Phys Rev Lett, 2012, 109: 056804
Bekaroglu E, Topsakal M, Cahangirov S, et al. First-principles study of defects and adatoms in silicon carbide honeycomb structures. Phys Rev B, 2010, 81: 075433
Drissi L B, Saidi E H, Bousmina M, et al. DFT investigations of the hydrogenation effect on silicene/graphene hybrids. J Phys Condens Matter, 2012, 24: 485502
Dai J, Zhao Y, Wu X, et al. Exploration of structures of two-dimensional boron–silicon compounds with sp2 silicon. J Phys Chem Lett, 2013, 4: 561–567
Luo X, Yang J, Liu H, et al. Predicting two-dimensional boron–carbon compounds by the global optimization method. J Am Chem Soc, 2011, 133: 16275–16280
Zhang Z, Liu X, Yakobson B I, et al. Two-dimensional tetragonal TiC monolayer sheet and nanoribbons. J Am Chem Soc, 2012, 134: 19326–19328
Wang Q H, Kalantar-Zadeh K, Kis A, et al. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotech, 2012, 7: 699–712
Mak K F, Lee C, Hone J, et al. Atomically thin MoS2: A new direct- gap semiconductor. Phys Rev Lett, 2010, 105: 136805
Bernardi M, Palummo M, Grossman J C. Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materials. Nano Lett, 2013, 13: 3664–3670
Zhong P, Que W X, Zhang J, et al. Enhancing the performance of poly(3-hexylthiophene)/ZnO nanorod arrays based hybrid solar cells through incorporation of a third component. Sci China-Phys Mech Astron, 2014, 57: 1289–1298
Wu B, Li W B, Yu H M, et al. Photoinduced charge injection in the metal/organic interface studied by transient photovoltage measurements with bias. Sci China-Phys Mech Astron, 2013, 56: 2012–2015
Qin D S, Li G F, Quan W, et al. The improved performance in the ternary bulk heterojunction solar cells. Sci China-Phys Mech Astron, 2013, 56: 530–534
Wu W, Wang L, Li Y, et al. Piezoelectricity of single-atomic-layer MoS2 for energy conversion and piezotronic. Nature, 2014, 514: 470–474
Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B, 1996, 54: 11169
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59: 1758
Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865
Wang Y, Lü J, Zhu L, et al. Crystal structure prediction via particle- swarm optimization. Phys Rev B, 2010, 82: 094116
Togo A, Oba F, Tanaka I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys Rev B, 2008, 78: 134106
Sanville E, Kenny S D, Smith R, et al. Improved grid-based algorithm for Bader charge allocation. J Comput Chem, 2007, 27: 899–908
Tang W, Sanville E, Henkelman G. A grid-based Bader analysis algorithm without lattice bias. J Phys Condens Matter, 2009, 21: 084204
Li Y, Li F, Zhou Z, et al. SiC2 silagraphene and its one-dimensional derivatives: Where planar tetracoordinate silicon happens. J Am Chem Soc, 2010, 133: 900–908
Zhou L J, Zhang Y F, Wu L M. SiC2 siligraphene and nanotubes: Novel donor materials in excitonic solar cells. Nano Lett, 2013, 13: 5431–5436
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Zhang, J., Ren, J., Fu, H. et al. Two-dimensional silicon-carbon hybrids with a honeycomb lattice: New family for two-dimensional photovoltaic materials. Sci. China Phys. Mech. Astron. 58, 106801 (2015). https://doi.org/10.1007/s11433-015-5703-6
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DOI: https://doi.org/10.1007/s11433-015-5703-6