Abstract
The transition from lithium-ion batteries to sodium- and potassium-ion batteries will increase the power of electrochemical current sources and the rate of their charging. On the basis of the first principles of density functional theory and ab initio molecular dynamics simulations, the interaction of Li, Na, Mg, and K atoms with an autonomous silicene has been studied. The adsorption energies and the Si–Me (Me = Li, Na, Mg, K) bond lengths for different locations of the adsorbed metal atoms are calculated. The favorable adsorption site of Me on silicene nanosheet is identified and reported. In the approximation of the generalized gradient, the band structure of the “silicene/Me” systems is calculated. The metallic state of an autonomous metallized silicene can arise for various cases of adsorption of an alkali metal and when the ratio between the Mg and Si atoms in the system is 1:1. Metallization of the semiconductor does not occur when the number of adsorbed Mg atoms is less than the number of Si atoms.
Similar content being viewed by others
References
Xia X, Dahn JR (2012) NaCrO2 is a fundamentally safe positive electrode material for sodium-ion batteries with liquid electrolytes. Electrochem Solid-State Lett 15(1):A1–A4
Kim J, Seo D-H, Kim H, Park I, Yoo J-K, Jung S-K, Park Y-U, Coddard WA III, Kang K (2015) Unexpected discovery of low-cost maricite NaFePO4 as a high-performance electrode for Na-ion batteries. Energy Environ Sci 8:540–545
Andrews JL, Mukherjee A, Yoo HD, Parija A, Marley PM, Fakra S, Prendergast D, Cabana J, Klie RF, Banerjee S (2018) Reversible Mg-ion insertion in a metastable one-dimensional polymorph of V2O5. Chem 4(3):564–585
Jian Z, Luo W, Ji X (2015) Carbon electrodes for K-ion batteries. J Am Chem Soc 137:11566–11569
Zheng J, Deng W, Hu Z, Zhuo Z, Liu F, Chen H, Lin Y, Yang W, Amine K, Li R, Lu J, Pan F (2018) Asymmetric K/Li-ion battery based on intercalation selectivity. ACS Energy Lett 3(1):65–71
Galashev AE, Zaikov Yu P (2015) Computer simulation of Li+ ion interaction with a graphene sheet. Rus J Phys Chem A 89:2243–2247
Galashev AE, Zaikov Yu P, Vladykin RG (2016) Effect of electric field on lithium ion in silicene channel. Computer experiment. Russ J Electrochem 52(10):966–974
Galashev AE, Ivanichkina KA, Vorobiev AS, Rakhmanova OR (2017) Structure and stability of defective silicene on Ag(001) and Ag(111) substrates: a computer experiment. Phys Solid State 59(6):1242–1252
Galashev AE, Ivanichkina KA (2017) Computational study of the properties of silicon thin films on graphite. Rus J Phys Chem A 91(12):2448–2452
Chen L, Liu C-C, Feng BJ, He X, Cheng P, Ding ZJ, Meng S, Yao YG, Wu KH (2012) Evidence for Dirac fermions in a honeycomb lattice based on silicon. Phys Rev Lett 109:056804
Liu CC, Feng W, Yao YG (2011) Quantum spin hall effect in silicene and two-dimensional germanium. Phys Rev Lett 107:076802
Tao L, Cinquanta E, Chiappe D, Grazianetti C, Fanciulli M, Dubey M, Molle A, Akinwande D (2015) Silicene field-effect transistors operating at room temperature. Nat Nanotechnol 10:227–231
Vogt P, De Padova P, Quaresima C, Avila J, Frantzeskakis E, Asensio MC, Resta A, Ealet B, Le Lay G (2012) Silicene: compelling experimental evidence for graphenelike two-dimensional silicon. Phys Rev Lett 108:155501
Meng L, Wang Y, Zhang L, Du S, Wu R, Li L, Zhang Y, Li G, Zhou H, Hofer WA, Gao H-J (2013) Buckled silicene formation on Ir(111). Nano Lett 13:685–690
Ordejon P, Artacho E, Soler JM (1996) Self-consistent order-N density-functional calculations for very large systems. Phys Rev B 53:10441–10444
Sanchez-Portal D, Ordejon P, Artacho E, Soler JM (1997) Density functional method for very large systems with LCAO basis sets. Int J Quantum Chem 65:453–461
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev B 136:864–871
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev A 140:1133–1138
Filippi C, Singh DJ, Umrigar CJ (1994) All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors. Phys Rev B 50:14947–14951
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
Kawahara K, Shirasawa T, Arafune R, Lin C-L, Takahashi T, Kawai M, Takegi N (2014) Determination of atomic positions in silicene on Ag(111) by low-energy electron diffraction. Surf Sci 623(3):25–28
Cahangirov S, Ozcelik VO, Xian L, Avila J, Cho S, Asensio MC, Ciraci S, Rubio A (2014) Atomic structure of the √3 × √3 phase of silicene on Ag(111). Phys Rev B 90:035448
Nose S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511–519
Asahi R, Mannstadt W, Freeman AJ (1999) Optical properties and electronic structures of semiconductors with screened-exchange LDA. Phys Rev B Condens Matter 59:7486–7492
Seidl A, Görling A, Vogl P, Majewski JA, Levy M (1996) Generalized Kohn–Sham schemes and the band-gap problem. Phys Rev B Condens Matter 53:3764–3774
Leng X, Jin F, Wei M, Ma Y (2016) GW method and Bethe–Salpeter equation for calculating electronic excitations. Comp Mol Sci 6(5):532–550
Yan JA, Yang L, Chou MY (2007) Size and orientation dependence in the electronic properties of silicon nanowires. Phys Rev B: Condens Mater 76:115319
Hirshfeld FL (1977) Bonded-atom fragments for describing molecular charge densities. Theor Chim Acta 44(2):129–138
Mortazavi B, Dianat A, Cuniberti G, Rabczuk T (2016) Application of silicene, germanene and stanene for Na or Li ion storage: a theoretical investigation. Electrochim Acta 213:865–870
Tritsaris GA, Kaxiras E, Meng S, Wang E (2013) Adsorption and diffusion of lithium on layered silicon for Li-ion storage. Nano Lett 13:2258–2263
Rowe JE (1974) Photoemission measurement of surface states for annealed silicon. Phys Lett A 46(6):400–402
Rowe JE, Ibach H (1974) Surface and bulk contributions to ultraviolet photoemission spectra of silicon. Phys Rev Lett 32(8):421–424
Tim HO, Farajian AA (2012) Stability of lithiated silicene from first principles. J Phys Chem C 116:22916–22920
Galashev AE, Rakhmanova OR, Zaikov Yu P (2016) Defect silicene and graphene as applied to the anode of lithium-ion batteries: numerical experiment. Phys Solid State 58(9):1850–1857
Galashev AY, Ivanichkina KA (2017) Nanoscale simulation of the lithium ion interaction with defective silicone. Phys Lett A 381:3079–3083
Rakhmanova OR, Galashev AE (2017) Motion of a lithium ion over a graphene–silicene channel: a computer model. Rus J Phys Chem A 91(5):921–925
Funding
The study was performed by the grant from the Russian Science Foundation (Project No. 16-13-00061).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Galashev, A.Y., Vorob’ev, A.S. Physical properties of silicene electrodes for Li-, Na-, Mg-, and K-ion batteries. J Solid State Electrochem 22, 3383–3391 (2018). https://doi.org/10.1007/s10008-018-4050-8
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10008-018-4050-8