单层二硫化钼光学性质的第一性原理计算
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摘要
采用基于密度泛函理论的第一性原理方法计算了单层和体材料二硫化钼(MoS2)的电子能带结构及光学性质.在能带结构计算的基础上,计算了单层和体材料MoS2的介电函数虚部及实部,并导出了单层MoS2的能量损失谱、吸收系数、反射率、折射率和消光系数等.同时给出了体材料及单层MoS2介电函数图像中各峰值与对应的能带带间跃迁之间的关系.所得结果与实验结果及现有的理论结果相符合.
The first-principles method based on the density functional theory has been used to calculate the electronic band structures and the optical properties of monolayer and bulk MoS2.Based on calculated band structures,imaginary and real parts of the dielectric functions are determined.The energy loss spectrum,the absorption coefficient,the reflectivity,the refractive and the extinction coefficient are then calculated on the basis of complex dielectric functions.The relationship between peaks in the dielectric function pictures and the inter-bands transitions in the calculated band structures are pointed out,for both the monolayer and bulk MoS2.Our calculation results are in good agreements with available experimental data and previous theoretic results.
The first-principles method based on the density functional theory has been used to calculate the electronic band structures and the optical properties of monolayer and bulk MoS2.Based on calculated band structures,imaginary and real parts of the dielectric functions are determined.The energy loss spectrum,the absorption coefficient,the reflectivity,the refractive and the extinction coefficient are then calculated on the basis of complex dielectric functions.The relationship between peaks in the dielectric function pictures and the inter-bands transitions in the calculated band structures are pointed out,for both the monolayer and bulk MoS2.Our calculation results are in good agreements with available experimental data and previous theoretic results.
引文
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[2]Brudnyi I,Karmadonov A F.Structure of molybdenum disulphide lubricant film[J].Wear,1975,33(2):243-249.
[3]Farr J P G.Molybdenum disulphide in lubrication,a review[J].Wear,1975,35(1):1-22.
[4]Fleischauer P D,Lince J R,Bertrand P A,et al.Electronic structure and lubrication properties of molybdenum disulfide:aqualitative molecular orbital approach[J].Langmuir,1989,5(4):1009-1015.
[5]Martin J M,Donnet C,Le Mogne T,et al.Superlubricity of molybdenum disulphide[J].Phys Rev B,1993,48(14):10583-10586.
[6]Rapport L,Bilik Y,Homyonfer M.Hollow nanoparticles of WS2 as potential solid-state lubricants[J].Nature,1997,387(6635):791-793.
[7]Xiao J,Choi D,Cosimbescu L,et al.Exfoliated MoS2nanocomposite as an anode material for lithium ion batteries[J].Chemistry of Materials,2010,22(16):4522-4524.
[8]Srivastava S K,Avasthi B N.Preparation and characterization of molybdenum disulphide catalysts[J].Journal of materials science,1993,28(18):5032-5035.
[9]Mdleni M M,Hyeon T,Suslick K S.Sonochemical synthesis of nanostructured molybdenum sulfide[J].Journal of the American chemical society,1998,120(24):6189-6190.
[10]Joensen P,Morrson S R.Single-layer MoS2[J].Materials research bulletin,1986,21(4):457-461.
[11]Novoselov K S,Jiang D,Schedin F,et al.Two-dimensional atomic crystals[J].Proceedings of the National Academy of Sciences of the United States of America,2005,102(30):10451-10453.
[12]Colema J N,Lotya M,O'Neill A,et al.Two-dimensional nanosheets produced by liquid exfoliation of layered materials[J].Science,2011,331(6017):568-571.
[13]赖占平.二维辉钼材料及器件研究进展[J].物理学报,2013,62(5):056801.
[14]Homyonfer M,Alperson B,Rosenberg Y.Intercalation of inorganic fullerene-like structures yields photosensitive films and new tips for scanning probe microscopy[J].Journal of the American Chemical Society,1997,119(11):2693-2698.
[15]Mak K F,Lee C,Hone J,et al.Atomically thin MoS2:a new direct-gap semiconductor[J].Physical Review Letters,2010,105(13):136805.
[16]Kresse G,Furthmüller J.Efficient iterative schemes for ab initio total-energy calculations using aplane-wave basis set[J].Physical Review B,1996,54(16):11169-11186.
[17]Kresse G,Furthmüller J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996,6(1):15-50.
[18]Kresse G,Joubert D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B,1999,59(3):1758-1775.
[19]Perdew J P,Zunger A.Self-interaction correction to density-functional approximations for many-electron systems[J].Physical Review B,1981,23(10):5048-5079.
[20]Monkhorst H J,Pack J D.Special points for Brillouinzone integrations[J].Physical Review B,1976,13(12):5188-5192.
[21]Ramakrishna Matte H S S,Gomathi A,Manna A K,et al.MoS2 and WS2 analogues of graphene[J].Angewandte Chemie,2010,122(24):4153-4156.
[22]GajdoM,Hummer K,Kresse G,et al.Linear optical properties in the projector-augmented wave methodology[J].Physical Review B,2006,73(4):045112.
[23]方容川.固体光谱学[M].合肥:中国科学技术大学出版社,2001.
[24]Johari P,Shenoy V B.Modulating optical properties of graphene oxide:role of prominent functional groups[J].ACS Nano,2011,5(9):7640-7647.
[25]Beal A R,Hughes H P.Kramers-Kronig analysis of the reflectivity spectra of 2H-MoS2,2H-MoSe2 and 2HMoTe2[J].Journal of Physics C:Solid State Physics,1979,12(5):881-890.
[26]Liang W Y.Reflectivity of MoS2and NbSe2[J].Journal of Physics C:Solid State Physics,1971,4(18):378-381.