• Acta Photonica Sinica
  • Vol. 45, Issue 6, 616001 (2016)
WANG Xue-yan*, ZHENG Jian-bang, LI Xiao-jiang, and CAO Chong-de
Author Affiliations
  • [in Chinese]
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    DOI: 10.3788/gzxb20164506.0616001 Cite this Article
    WANG Xue-yan, ZHENG Jian-bang, LI Xiao-jiang, CAO Chong-de. Electronic Structures and Optical Properties of β-PTCDA Based on the First-Principles Investigation[J]. Acta Photonica Sinica, 2016, 45(6): 616001 Copy Citation Text show less
    References

    [1] DEDIU V A, HUESO L E, BERGENTI I, et al. Spin routes in organic semiconductors[J]. Nature Material, 2009, 8(9): 707-716.

    [2] LUO Wei, ALLEN M, RAJU V, et al. An organic pigment as a high-performance cathode for sodium-ion batteries[J]. Advanced Energy Materials, 2014, 4(15): 1-5.

    [3] HONG Jhen-yong, OU-YANG Kui-hon, WANG Bo-yao, et al. Interfacial spectroscopic characterization of organic/ferromagnet hetero-junction of 3,4,9,10-perylene-teracarboxylic dianhydride-based organic spin valves[J]. Applied Physics Letters, 2014, 104(8): 083301.

    [4] RAND B P, BURK D P, FORREST S R. Offset energies at organic semiconductor heterojunctions and their influence on the open-circuit voltage of thin-film solar cells[J]. Physical Review B, 2007, 75(11): 115327.

    [5] WU Wei-ping, LIU Yun-qi, ZHU Dao-ben. π-Conjugated molecules with fused rings for organic field-effect transistors: design, synthesis and applications[J]. Chemical Society Reviews, 2010, 39(5): 1489-1502.

    [6] WUESTEN J, ZIEGLER C, ERTL T. Electron transport in pristine and alkali metal doped perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) thin films [J]. Physical Review B, 2006, 74(12): 125205.

    [7] KUMAR B, KAUSHIK B K, NEGI Y S. Perspectives and challenges for organic thin film transistors: materials, devices, processes and applications[J]. Journal of Materials Science: Materials in Electronics, 2014, 25(1): 1-30.

    [8] HAN Yu-yan, NING Wei, DU Hai-feng, et al. Preparation, optical and electrical properties of PTCDA nanostructures[J]. Nanoscale, 2015, 7(40): 17116-17121.

    [10] CHEN B S, LI Y Z, GUAN X Y, et al. First-principles study of structural, elastic and electronic properties of ZrIr alloy[J]. Computational Materials Science, 2015, 105: 66-70.

    [11] BANNANI A, BOBISCH C, MLLER R. Ballistic electron microscopy of individual molecules[J]. Science, 2007, 315(5820): 1824-1828.

    [12] BRUMME T, NEUCHEVA O A, TOHER C, et al. Dynamical bistability of single-molecule junctions: A combined experimental and theoretical study of PTCDA on Ag (111)[J]. Physical Review B, 2011, 84(11): 115449.

    [13] ALONSO M I, GARRIGA M, KARL N, et al. Anisotropic optical properties of single crystalline PTCDA studied by spectroscopic ellipsometry[J]. Organic Electronics, 2002, 3(1): 23-31.

    [14] SHARIFZADEH S, BILLER A, KRONIK L, et al. Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles[J]. Physical Review B, 2012, 85(12): 125307.

    [15] OGAWA T, KUWAMOTO K, ISODA S, et al. 3, 4: 9, 10-Perylenetetracarboxylic dianhydride (PTCDA) by electron crystallography[J]. Acta Crystallographica Section B: Structural Science, 1999, 55(1): 123-130.

    [16] SCHNEIDER M, UMBACH E, SOKOLOWSKI M. Growth-dependent optical properties of 3, 4, 9, 10-perylenetetracarboxylicacid-dianhydride (PTCDA) films on Ag (111)[J]. Chemical Physics, 2006, 325(1): 185-192.

    [17] FERGUSON A J, JONES T S. Photophysics of PTCDA and Me-PTCDI thin films: Effects of growth temperature[J]. The Journal of Physical Chemistry B, 2006, 110(13): 6891-6898.

    [18] HU Wen-cheng, LIU Yong , LI De-jiang, et al. Structural, anisotropic elastic and electronic properties of Sr–Zn binary system intermetallic compounds: A first-principles study[J]. Computational Materials Science, 2015, 99: 381-389.

    [19] 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): 0816002.

    [20] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3867

    [21] ZHOU Jian, WANG Qian, SUN Qiang, et al. Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine[J]. Physical Review B, 2010, 81(8): 085442.

    [22] YANG Li-ming, RAVINDRAN P, VAJEESTON P, et al. A quantum mechanically guided view of Cd-MOF-5 from formation energy, chemical bonding, electronic structure, and optical properties[J]. Microporous and Mesoporous Materials, 2013, 175: 50-58.

    [23] ZHAO Zong-yan , LI Zhao-sheng, ZOU Zhi-gang. Electronic structure and optical properties of monoclinic clinobisvanite BiVO 4[J]. Physical Chemistry Chemical Physics, 2011, 13(10): 4746-4753.

    [24] CHEN Dong, CHEN Zhe, WU Yi, et al. First-principles investigation of mechanical, electronic and optical properties of Al 3 Sc intermetallic compound under pressure[J]. Computational Materials Science, 2014, 91: 165-172.

    [25] GANGILENKA V R, TITOVA L V, SMITH L M, et al. Selective excitation of exciton transitions in PTCDA crystals and films[J]. Physical Review B, 2010, 81(15): 155208.

    [26] ZHAI Jin-hui, WAN A-jun, YU Dong-li, et al. Structural, electronic, and optical properties of ordered Si1-xGexC alloys: A first principles study[J]. Journal of Alloys and Compounds, 2015, 632: 629-633.

    [27] WANG Qing-bo, ZHOU Cui, CHEN Ling, et al. The optical properties of NiAs phase ZnO under pressure calculated by GGA+U method[J]. Optics Communications, 2014, 312: 185-191.

    [28] WENG Hong-ming, YANG Xiao-ping, DONG Jin-ming, et al. Electronic structure and optical properties of the Co-doped anatase TiO 2 studied from first principles[J]. Physical Review B, 2004, 69(12): 125219.

    [29] LEI Chen, YANG Zhi-hua, ZHANG Bing-bing, et al. The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B [d-(+)-C4H4O5]2·H2O: a theoretical perspective[J]. Physical Chemistry Chemical Physics, 2014, 16(37): 20089-20096.

    [30] HUANG Yu-hong, ZHANG Zong-quan, MA Fei, et al. First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes[J]. Computational Materials Science, 2015, 101: 1-7.

    [31] KHAN M, XU Jun-na, CHEN Ning, et al. First principle calculations of the electronic and optical properties of pure and (Mo, N) co-doped anatase TiO2[J]. Journal of Alloys and Compounds, 2012, 513: 539-545.

    [32] LI Yan-lu, ZHAO Xian, FAN Wei-liu. Structural, electronic, and optical properties of Ag-doped ZnO nanowires: first principles study[J]. The Journal of Physical Chemistry C, 2011, 115(9): 3552-3557.

    [33] CEN Wei-fu, YANG Yin-ye, FAN Meng-hui, et al. Electronic structure and optical properties of orthorhombic P-doped Ca2Si calculated by the first-principles[J]. Acta Photonica Sinica, 2014. 43(8): 0816002.

    [34] BULOVIC V, BURROWS P E, FORREST S R, et al. Study of localized and extended excitons in 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) I. Spectroscopic properties of thin films and solutions[J]. Chemical Physics, 1996, 210(1): 1-12.

    [35] GUO G Y, CHU K C, WANG Ding-sheng, et al. Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations[J]. Physical Review B, 2004, 69(20): 205416.

    [36] VRAGOVIC I, SCHOLZ R. Frenkel exciton model of optical absorption and photoluminescence in α-PTCDA[J]. Physical Review B, 2003, 68(15): 155202.

    [37] CISOWSKI J, JARZABEK B, JURUSIK J, et al. Direct determination of the refraction index normal dispersion for thin films of 3, 4, 9, 10-perylene tetracarboxylic dianhydride (PTCDA)[J]. Optica Applicata, 2012, 42(1): 181-192.

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    WANG Xue-yan, ZHENG Jian-bang, LI Xiao-jiang, CAO Chong-de. Electronic Structures and Optical Properties of β-PTCDA Based on the First-Principles Investigation[J]. Acta Photonica Sinica, 2016, 45(6): 616001
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