Ca掺杂SnS2电子结构和光学性质的第一性原理研究
First-Principles Study of Electronic Structure and Optical Properties of Ca-Doped SnS2
DOI: 10.12677/MS.2018.812131, PDF,  被引量    国家自然科学基金支持
作者: 王 娜, 刘洪飞：天津城建大学，理学院，天津
关键词: 第一性原理计算；SnS2；电子结构；光吸收；First-Principles Calculation； SnS2； Electronic Structure； Optical Absorption
摘要: 本论文采用基于密度泛函理论的第一性原理计算方法，研究了Ca掺杂SnS2材料的电子结构和光吸收性质。计算结果表明，采用optB86b + vdWDF交换关联泛函计算得到的晶格结构与实验结果符合的很好，说明包含范德瓦尔斯作用的vdW-DF泛函，能够更好的描述层状SnS2材料的物理性质。态密度分析表明，Ca掺杂在费米能级之上引入了未占据的杂质态，材料表现为p型半导体。光吸收性质的计算结果表明，掺杂后体系在带边附近吸收系数大于未掺杂体系，表明采用低价金属Ca掺杂的方法，能够有效提高SnS2材料在可见光区的光吸收能力，以上结果为层状SnS2材料在光电领域的应用提供可靠的理论基础。
Abstract: The electronic structure and optical properties of Ca-doped SnS2 were investigated by first princi-ples calculations based on density functional theory. The structural properties calculated with the optB86b + vdWDF functional are in good agreement with experimental results. Thus, consideration of the vdW interactions is important for theoretical investigation of SnS2. For Ca doped single-layer SnS2, the occurrence of unoccupied defect states, located above the valence band maximum, indicates p-type doping for Ca doped SnS2. The calculated optical absorption spectra show that absorption edges of the doped systems exhibit red shift with respect to pure SnS2. It indicates that low valence metal Ca doping is beneficial to improve the optical absorption in the visible light range. The above results can provide reliable guidance for its experimental application in optoelectronics.
文章引用：王娜, 刘洪飞. Ca掺杂SnS2电子结构和光学性质的第一性原理研究[J]. 材料科学, 2018, 8(12): 1094-1101. https://doi.org/10.12677/MS.2018.812131

参考文献

[1] Ma, Y.L., Zhao, Z.K., Shen, Z.R., Cai, Q., Ji, H.M. and Meng, L.C. (2017) Hydrothermal Carbonation Carbon-Coated CdS Nanocomposite with Enhanced Photocatalytic Activity and Stability. Catalysts, 7, 194. [Google Scholar] [CrossRef] 
[2] Zhou, J., Tian, G.H., Chen, Y.J., Shi, Y.H., Tian, C.G., Pan, K. and Fu, H.G. (2014) Growth Rate Controlled Synthesis of Hierarchical Bi2S3/In2S3 Core/Shell Microspheres with Enhanced Photocatalytic Activity. Scientific Reports, 4, 4027. [Google Scholar] [CrossRef] [PubMed]
[3] Yang, W., Chen, D.Z., Quan, H.Y., Wu, S.L., Luo, X.B. and Guo, L. (2016) Enhanced Photocatalytic Properties of ZnFe2O4-Doped ZnIn2S4 Heterostructure under Visible Light Irradiation. RSC Advances, 6, 83012-83019. [Google Scholar] [CrossRef] 
[4] Li, X., Zhu, J. and Li, H.X. (2012) Comparative Study on the Mecha-nism in Photocatalytic Degradation of Different-Type Organic Dyes on SnS2 and CdS. Applied Catalysis B: Environ-mental, 123-124, 174-181. [Google Scholar] [CrossRef] 
[5] Fong, C.Y. and Cohen, M.L. (1972) Electronic Energy-Band Structure of SnS2 and SnSe2. Physical Review B, 5, 3095-3101. [Google Scholar] [CrossRef] 
[6] Sun, Y.F., Cheng, H., Gao, S., Sun, Z.H., Liu, Q.H., Liu, Q., Lei, F.C., Yao, T., He, J.F., Wei, S.Q. and Xie, Y. (2012) Freestanding Tin Disulfide Single-Layers Realizing Efficient Visible-Light Water Splitting. Angewandte Chemie-Internatioal Edition, 51, 8727-8731. [Google Scholar] [CrossRef] [PubMed]
[7] Alqarni, A.S. and Yassin, O.A. (2016) Structural and Optical Properties of Fe-doped SnS2 Nanoflakes Prepared by Molten Salt Solid State Reaction. Materials Science in Semiconductor Processing, 42, 390-396. [Google Scholar] [CrossRef] 
[8] Wahnón, P., Conesa, J.C., Palacios, P., Lucena, R., Aguilera, I., Seminovski, Y. and Fresno, F. (2011) V-Doped SnS2: A New Intermediate Band Material for a Better Use of the Solar Spectrum. Physical Chemistry Chemical Physics, 13, 20401-20407. [Google Scholar] [CrossRef] [PubMed]
[9] Xia, C.X., An, J., Wang, T.X., Wei, S.Y. and Jia, Y. (2014) Sn1-xTixS2 Ternary Alloys: A New Visible Optical Material. Acta Materialia, 72, 223-228. [Google Scholar] [CrossRef] 
[10] Kim, K.M., Kwak, B.S., Kang, S. and Kang, M. (2014) Synthesis of Submicron Hexagonal Plate-Type SnS2 and Band gap-Tuned Sn1-xTixS2 Materials and Their Hydrogen Production Abilities on Methanol/Water Photosplitting. International Journal of Photoenergy, 479508.
[11] Etefagh, R., Shahtahmasebi, N. and Karimipour, M. (2013) Effect of Zn Doping on Optical Properties and Photoconductivity of SnS2 Nanocrystalline Thin Films. Bulletin of Materials Science, 36, 411-416. [Google Scholar] [CrossRef] 
[12] Sun, L.L., Zhou, W., Liu, Y.Y., Yu, D.D., Liang, Y.H. and Wu, P. (2016) Theoretical Perspective on the Electronic, Magnetic and Optical Properties of Zn-Doped Monolayer SnS2. Applied Surface Science, 389, 484-490. [Google Scholar] [CrossRef] 
[13] Peng, H.W., Xiang, H.J., Wei, S.H., Li, S.S., Xia, J.B. and Li, J.B. (2009) Origin and Enhancement of Hole-Induced Ferromagnetism in First-Row d0 Semiconductors. Physical Review Letter, 102, 017201. [Google Scholar] [CrossRef] 
[14] Kresse, G. and Hafner, J. (1993) Ab Initio Molecular Dy-namics for Liquid Metals. Physical Review B, 47, 558-561. [Google Scholar] [CrossRef] 
[15] Kresse, G. and Hafner, J. (1994) Ab Initio Molecular-Dynamics Simulation of the Liquid-Metal-Amorphous- Semiconductor Transition in Germanium. Physical Review B, 49, 14251-14269. [Google Scholar] [CrossRef] 
[16] Kresse, G. and Furthmuller, J. (1996) Efficiency of ab Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set. Computational Materials Science, 6, 15-50. [Google Scholar] [CrossRef] 
[17] Kresse, G. and Joubert, D. (1999) From Ultrasoft Pseudopo-tentials to the Projector Augmented-Wave Method. Physical Review B, 59, 1758-1775. [Google Scholar] [CrossRef] 
[18] Wang, Y., Gould, T., Dobson, J.F., Zhang, H.M., Yang, H.G., Yao, X.D. and Zhao, H.J. (2014) Density Functional Theory Analysis of Structural and Electronic Properties of Ortho-rhombic Perovskite CH3NH3PbI3. Physical Chemistry Chemical Physics, 16, 1424-1429. [Google Scholar] [CrossRef] 
[19] Dion, M., Rydberg, H., Schroder, E., Langreth, D.C. and Lundqvist, B.I. (2004) Van der Waals Density Functional for General Geometries. Physical Review Letters, 92, Article ID: 246401. [Google Scholar] [CrossRef] 
[20] Sun, J., Wang, H.T., He, J.L. and Tian, Y.J. (2005) Ab Initio Investigations of Optical Properties of the High-Pressure Phases of ZnO. Physical Review B, 71, Article ID: 125132. [Google Scholar] [CrossRef] 
[21] Toh, M.L., Tan, K.J., Wei, F.X., Zhang, K.K., Jiang, H. and Kloc, C. (2013) Intercalation of Organic Molecules into SnS2 Single Crystals. Journal of Solid State Chemistry, 198, 224-230. [Google Scholar] [CrossRef] 
[22] Arora, S.K., Patel, D.H. and Agarwal, M.K. (1993) Microtopographical Characterization of Vapour-Grown SnS2 Single Crystals. Crystal Research and Technology, 28, 623-627. [Google Scholar] [CrossRef] 
[23] Hu, X.H., Song, G.S., Li, W.Y., Peng, Y.L., Jiang, L., Xue, Y.F., Liu, Q., Chen, Z.G. and Hu, J.Q. (2013) Phase-Controlled Synthesis and Photocatalytic Properties of SnS, SnS2 and SnS/SnS2 Heterostructure Nanocrystals. Materials Research Bulletin, 48, 2325-2332. [Google Scholar] [CrossRef] 
[24] Xia, C.X., Zhao, X., Peng, Y.T., Zhang, H., Wei, S.Y. and Jia, Y. (2015) First-Principles Study of Group V and VII Impurities in SnS2. Superlattices and Microstructures, 85, 664-671. [Google Scholar] [CrossRef] 
[25] Golberg, D., Bando, Y., Huang, Y., Terao, T., Mitome, M., Tang, C. and Zhi, C. (2010) Boron Nitride Nanotubes and Nanosheets. ACS Nano, 4, 2979-2993. [Google Scholar] [CrossRef] [PubMed]
[26] Wang, Q.H., Kalantar-Zadeh, K., Kis, A., Coleman, J.N. and Strano, M.S. (2012) Electronics and Optoelectronics of Two-Dimensional Transition Metal Dichalcogenides. Nature Nanotechnology, 7, 699-712. [Google Scholar] [CrossRef] [PubMed]
[27] He, X.C. and Shen, H.L. (2012) Ab Initio Calculations of Band Structure and Thermophysical Properties for SnS2 and SnSe2. Physica B, 407, 1146-1152. [Google Scholar] [CrossRef] 
[28] Karazhanov, S.Zh., Ravindran, P., Kjekshus, A., Fjellvåg, H. and Svensson, B.G. (2007) Electronic Structure and Optical Properties of ZnX (X = O, S, Se, Te): A Density Functional Study. Physical Review B, 75, Article ID: 155104. [Google Scholar] [CrossRef] 

为你推荐