第一性原理下铜锰共掺铌酸锂晶体的电子结构和吸收光谱

柏红梅; 张耘; 王学维

doi:doi:10.3788/gzxb20174608.0816005

光子学报, 2017, 46 (8): 0816005, 网络出版: 2017-10-30

第一性原理下铜锰共掺铌酸锂晶体的电子结构和吸收光谱

Electronic Structures and Absorption Spectra of Cu∶Mn∶LiNbO₃ Crystals Based on First-principles

论文大纲

柏红梅 ^*张耘王学维

作者单位

西南大学物理科学与技术学院，重庆 400715

电子结构吸收光谱第一性原理铌酸锂晶体铜锰共掺杂 Electronic structure Absorption spectra First-principles LiNbO3 crystal Cu and Mn co-doped

摘要

采用基于密度泛函理论的第一性原理研究了Cu、Mn单掺及共掺LiNbO3晶体的电子结构和光学性质.结果显示，Cu、Mn掺杂LiNbO3晶体禁带中的杂质能级分别由Cu 3d轨道、Mn 3d轨道贡献；各掺杂体系的带隙均较纯LiNbO3晶体变窄.共掺晶体中Cu离子形成了较单掺时更浅的能级中心，并在2.87 eV处有较强的吸收峰；Mn离子在1.73 eV附近的吸收较单掺时减弱且中心略有偏移，在2.24 eV处的非光折变峰与Mn3+相关，这对吸收峰的变化被认为与Cu、Mn间电子转移相联系.相对Cu、Fe共掺LiNbO3晶体，Cu、Mn共掺LiNbO3晶体可以通过适当提高Cu离子浓度，来改善存储参量中的动态范围和记录灵敏度.由于同一深能级掺杂离子伴以不同浅能级掺离子将呈现出不同的吸收特征并影响存储性能，在共掺离子的配搭选择时对各待选配搭的模拟计算非常必要.

Abstract

The electronic structures and the absorption spectra of the Cu and Mn mono and co-doped LiNbO3 crystals were investigated by first-principles based on the density functional theory. The results show that the impurity energy levels of Cu and Mn doped LiNbO3 crystals appear within the band gaps, which are contributed by Cu 3d orbital and Mn 3d orbital. The band gap of each doped crystal is narrower than that of LiNbO3 crystal. There are three absorption peaks at 2.87 eV, 2.24 eV and 1.73 eV respectively in Cu∶Mn∶LiNbO3 crystal. The first one and last one come from the electron transitions from Cu2+ and Mn2+ level to conduction band respectively. The second one is not photorefractive and relative with the concentrations of Mn3+. Comparing with the Cu∶Fe∶LiNbO3 crystal, the recording center (Cu2+) is deeper in Cu∶Mn∶LiNbO3 crystal. In the two-center holographic recording, it is practicable to take suitable higher concentration of Cu ion in Cu∶Mn∶LiNbO3 crystal to raise the dynamic range and sensitivity via enhancing the refractive-index change. The selecting of accompanying doping ion would affect the storage parameters, even if the recording center ion (deep level) is the same, so it′s necessary to select codoping ions according to the simulating datum of the different samples.

参考文献

[1] ADIBI A, BUSE K, PSALTIS D. Two-center holographic recording［J］. Journal of the Optical Society of America, 2001, 18(5): 584-601.

[2] LI X C, QU D X, ZHAO X J, et al. Nonvolatile holographic storage in triply doped LiNbO3:Hf, Fe, Mn crystals［J］. Chinese Physics B, 2013, 22(2): 251-254.

[3] BUSE K, ADIBI A, PSALTIS D. Non-volatile holographic storage in doubly doped lithium niobate crystals［J］. Nature, 1998, 393(6686): 665-668.

[4] LIU D, LIU L, ZHOU C, et al. Nonvolatile holograms in LiNbO3:Fe:Cu by use of the bleaching effect［J］. Applied Optics, 2002, 41(32): 6809-6814.

[5] WANG W, WANG R, ZHANG W, et al. A computer study and photoelectric property analysis of potassium-doped lithium niobate single crystals［J］. Physical Chemistry Chemical Physics Pccp, 2013, 15(34): 14347-14356.

[6] MAMOUN S, MERAD A E, GUIBERT L. Energy band gap and optical properties of lithium niobate from ab initio calculations［J］. Computational Materials Science, 2013, 79: 125-131.

[7] HUANG D H, YANG J S, CAO Q L, et al. Effect of Mg and Fe doping on optical absorption of LiNbO3 crystal through first principles calculations［J］. Chinese Physics Letters, 2014, 31(3): 125-128.

[8] SANG D D, WANG Q L, HAN C, et al. Electronic and optical properties of lithium niobate under high pressure: A first-principles study［J］. Chinese Physics B, 2015, 24(7): 420-425.

[9] 王藩侯, 杨俊升, 黄多辉,等. 第一原理研究Mn掺杂LiNbO3晶体的磁性和光吸收性质［J］. 物理学报, 2015, 64(9):462-467.

WANG Fan-hou, YANG Jun-sheng, HUANG Duo-hui, et al. Study on magnetic and optical properties of Mn-doped LiNbO3 by using the first principles［J］. Acta Physica Sinica, 2015, 64(9): 462-467.

[10] 赵佰强，张耘, 邱晓燕,等. Cu, Fe掺杂LiNbO3晶体电子结构和光学性质的第一性原理研究［J］. 物理学报, 2016, 65(1):173-180.

ZHAO Bai-qiang, ZHANG Yun, QIU Xiao-yan, et al. First-principles study on the electronic structures and optical properties of Cu, Fe doped LiNbO3 crystals［J］. Acta Physica Sinica, 2016, 65(1): 173-180.

[11] XU Y, XU W, LIU C, et al. Preparation of a new type of storage material Mn∶Cu∶LiNbO3［C］. Photonics Asia, 2002, 4930: 406-410.

[12] ABRAHAMS S C, HAMILTON W C, REDDY J M. Ferroelectric lithium niobate. 4. Single crystal neutron diffraction study at 24℃［J］. Journal of Physics & Chemistry of Solids, 1966, 27(6-7): 1013-1018.

[13] ZALDO C, PRIETO C. Lattice site of transition metal and rare-earth impurities in LiNbO3 single crystals［J］. Ferroelectrics, 1992, 134(1): 47-51.

[14] 孔勇发.多功能光电材料［M］. 北京：科学出版社, 2005.

[15] PANKRATOV V, MILLERS D, GRIGORJEVA L, et al. The role of Fe and Cu dopants in electron-hole trapping and relaxation process in congruent LiNbO3［J］. Optical Materials, 2003, 22(22): 257-262.

[16] CORRADI G, SOTHE H, SPAETH J M, et al. Mn2+ defects in LiNbO3: an electron nuclear double resonance (ENDOR) investigation of the Mn2+ site and the local disorder［J］. Journal of Physics Condensed Matter, 1990, 2(31): 543-547.

[17] SIDOROV N V, YANIICHEV A A, GABAIN A A, et al. Photorefractive properties of lithium niobate single crystals doped with copper［J］. Journal of Applied Spectroscopy, 2013, 80(2): 226-231.

[18] YANG Y P, PSALTIS D, LUENNEMANN M, et al. Photorefractive properties of lithium niobate crystals doped with manganese［J］. Journal of the Optical Society of America B, 2003, 20(7): 1491-1502.

[19] SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code［J］. Journal of Physics Condensed Matter, 2002, 14(11): 2717-2744.

[20] 何静芳, 郑树凯, 周鹏力,等. Cu-Co共掺杂ZnO光电性质的第一性原理计算［J］. 物理学报, 2014, 63(4):247-253.

HE Jing-fang, ZHENG Shu-kai, ZHOU Peng-li, et al. First-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co［J］. Acta Physica Sinica, 2014, 63(4): 247-253.

[21] ZENG F, SHENG P, TANG G S, et al. Electronic structure and magnetism of Fe-doped LiNbO3［J］. Materials Chemistry & Physics, 2012, 136(2-3): 783-788.

[22] 杨志怀, 张云鹏, 康翠萍,等. Co-Cr共掺杂金红石型TiO2电子结构和光学性质的第一性原理研究［J］. 光子学报, 2014, 43(1):144-152.

YANG Zhi-huai, ZHANG Yun-peng, KANG Cui-ping, et al. The first-principles study of electronic and optical properties of co-Cr co-doped rutile TiO2［J］. Acta Photonica Sinica , 2014, 43(1): 144-152.

[23] 雷晓蔚, 林竹, 赵辉. 掺锰铌酸锂晶体第一性原理研究［J］. 原子与分子物理学报, 2010, 27(5):1005-1010.

LEI Xiao-wei, LIN Zhu, ZHAO Hui. First principles study of Mn-doped LiNbO3［J］. Journal of Atomic and Molecular physics, 2010, 27(5): 1005-1010.

[24] VEITHEN M, GONZE X, GHOSEZ P. First-principles study of the electro-optic effect in ferroelectric oxides.［J］. Physical Review Letters, 2004, 93(18): 187401-187404.

[25] XU H, CHERNATYNSKIY A, LEE D, et al. Stability and charge transfer levels of extrinsic defects in LiNbO3［J］. Physical Review B Condensed Matter, 2010, 82(18): 4706-4712.

[26] PAPE M, REYHER H J, SCHIRMER O F. Optically detected magnetic resonance of Cu, Fe and Mn defects in LiNbO3［J］. Journal of Physics Condensed Matter, 2005, 17(43): 6835-6848.

[27] 王雪艳, 郑建邦, 李晓江,等. β-PTCDA的电子结构和光学性质的第一性原理计算［J］. 光子学报, 2016, 45(6): 0616001.

WANG Xue-yan, ZHENG Jian-bang, LI Xiao-jiang, et al. Electronic structures and optical properties of β-PTCDA based on the first-principles investigation［J］. Acta Photonica Sinica, 2016, 45(6): 0616001.

[28] XU C, LENG X, MO Y, et al. Investigations on growth and two-wavelength holographic storage properties varied with RuO2, codoping in Fe:LiNbO3, crystals［J］. Journal of Crystal Growth, 2011, 318(1): 665-668.

[29] 张耘, 王学维, 柏红梅. 第一性原理下铟锰共掺铌酸锂晶体的电子结构和吸收光谱［J］. 物理学报, 2017, 66(2): 024208-024214.

ZHANG Yun, WANG Xue-wei, BAI Hong-mei. First-principles study on the electronic structures and the absorption spectra of In∶Mn∶LiNbO3 crystals［J］. Acta Physica Sinica, 2017, 66(2): 024208-024214.

[30] HESSELINK L, ORLOV S S, LIU A, et al. Photorefractive materials for nonvolatile volume holographic data storage［J］. Science, 1998, 282(5391): 1089-1094.

[31] SAITO Y, SHANG D Y, KITSUTAKA R, et al. Optical properties of Cu-implanted LiNbO3［J］. Journal of Applied Physics, 1997, 81(8): 3621-3626.

[32] CHEN S, LIU X M, FU B, et al. Nonvolatiletwo-color holographic recording in near-stoichiometric lithium niobate crystals gated by incoherent ultraviolet light［J］. Chinese Optics Letters, 2009, 7(1): 67-69.

柏红梅, 张耘, 王学维. 第一性原理下铜锰共掺铌酸锂晶体的电子结构和吸收光谱[J]. 光子学报, 2017, 46(8): 0816005. BAI Hong-mei, ZHANG Yun, WANG Xue-wei. Electronic Structures and Absorption Spectra of Cu∶Mn∶LiNbO₃ Crystals Based on First-principles[J]. ACTA PHOTONICA SINICA, 2017, 46(8): 0816005.

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