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用第一性原理研究Ti掺杂β-Ga_2O_3的电子结构和光学性能(英文) 被引量:3

Electronic Structure and Optical Properties of Ti-dopedβ-Ga_2O_3 by First-principles Calculations
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摘要 用GGA+U的方法研究了本征β-Ga2O3和Ti掺杂β-Ga2O3的电子结构和光学性能。晶格常数的计算值与实验值差别小于1%,本征β-Ga2O3的带隙计算值4.915eV,与实验值4.9eV一致。Ti替位Ga(1)位置和Ti替位Ga(2)位置的β-Ga2O3的价带最大值和导带最小值间隙分别为4.992eV和4.955eV,Ti掺杂引入的杂质带起到中间带作用,可以使电子从杂质带跃迁到导带和价带跃迁到杂质带。Ti掺杂β-Ga2O3中间带的存在使其成为潜在的宽光谱吸收太阳能电池材料。 Electronic structure and optical properties of intrinsic 13-Ga2O3 and Ti-doped β-Ga2O3 were investigated by GGA+U method. Results show that the differences between calculated lattice constants and experimental values are less than 1%, the calculated band gap of intrinsic β-Ga2O3 is 4. 915eV, which is in good agreement with experimental value of 4.9eV. Band gaps between valence band maximum and conduction band minimum in Tica(1) and Tica(2) configurations are 4. 992eV and 4. 955eV. Impurity bands introduced by Ti dopant can act as intermediate bands, which could cause electron transitions from impurity bands to conduction bands and from valence bands to impurity bands. With the existence of intermediate bands in forbidden band, Ti-doped β-Ga2O3 can enhance the utilization of sunlight for a potential solar cell material.
出处 《材料科学与工程学报》 CAS CSCD 北大核心 2015年第4期484-489,共6页 Journal of Materials Science and Engineering
基金 supported by the National Natural Science Foundation of China(10974077) the Innovation Project of Shandong Graduate Education,China(SDYY13093)
关键词 第一性原理 Ti掺杂β—Ga2O3 电子结构 光学性能 first-principles Ti-doped β-Ga2O3 electronic structure optical properties
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  • 1陈丽菊,肖胜利,朱峰,任文辉.对光学薄膜反射率的讨论[J].太原师范学院学报(自然科学版),2005,4(3):77-78. 被引量:4
  • 2余刚,王慧,刘静.ITO薄膜光电性能红外—可见光谱分析方法[J].玻璃,2007,34(3):6-8. 被引量:2
  • 3Viespe C, Nieolae I, Sima C, Grigoriu C, Media R. ITO thin films deposited by advanced pulsed laser deposition [J]. Thin Solid Films, 2007, 515: 8771-8775. 被引量:1
  • 4Cui H N, Teixeira V, Meng L J, Martins R, Fortunato E. Influence of oxygen-argon pressure ratio on the morphology, optical and electrical properties of ITO thin films deposited at room temperature [J]. Vacuum, 2008, 82: 1507-1511. 被引量:1
  • 5Lu J G, Ye Z Z, Zeng Y J, Zhu L P, Wang L, Yuan J, Zhao B H, Liang Q L. Structural, optical, and electrical properties of (Zn,ADO films over a wide range of compositions[J]. J. Appl. Phys. , 2006, 100: 073714. 被引量:1
  • 6Lu J G, Fujita S, Kawaharamura T, et al. Carrier concentration dependence of band gap shift in n-type ZnO: A1 films[J]. J. Appl. Phys. , 2007, 101: 083705. 被引量:1
  • 7Ross A H, Martin R W, Michael A C, David B. A robust ultrathin, transparent gold electrode tailored for hole injection into organic light-emitting diodes[J]. J. Mater. Chem. , 2003, 13: 722-726. 被引量:1
  • 8Li Y Q, Tang J X, Xie Z Y, Hung LS, Lau SS. An efficient organic light-emitting diode with silver electrodes [J]. Chem. Phys. Lett. , 2004, 386: 128-131. 被引量:1
  • 9O'Connor B, Haughn C, An K H, Pipe K P, Shtein M. Transparent and conductive electrode based on unpatterned thin metal films[J]. Appl. Phys. Lett. , 2008, 93: 223304. 被引量:1
  • 10Giurgola S, Rodriguez A, Martinez L, et al. Ultra thin nickle transparent electrodes [J]. J. Mater. Sci. : Mater. Electron., 2009, 20: 181-184. 被引量:1

共引文献27

同被引文献26

  • 1张富春,邓周虎,阎军锋,允江妮,张志勇.Ga Al In掺杂ZnO电子结构的第一性原理计算[J].电子元件与材料,2005,24(8):4-7. 被引量:10
  • 2段鹤,陈效双,孙立忠,周孝好,陆卫.闪锌矿结构CdTe和ZnTe能带结构和有效质量的第一性原理计算[J].物理学报,2005,54(11):5293-5300. 被引量:12
  • 3Y. J. Jo, L. Balicas, N. Kikugawa, et al. Shubnikov-de Hasseffect across a metamagnetic transition in high quality singlecrystals of SuRi^Oio[C].60th Yamada Conference on Researchin High Magnetic Fields, Sendai Japan, August 2006. Sendai:Journal of Physics:conference series,2006,247-250. 被引量:1
  • 4S. R. Kurtz, et al. [J].Applied Physics Letters, 1995,67(22):3331-3333. 被引量:1
  • 5B. Khalil,H. Labrim,et al. Origin of magnetism from nativepoint defects in ZnO[J].Journal of super conductivity and novelmagnetism, 2012, 25(4) : 1145-1150. 被引量:1
  • 6M. Oshikiri, Y. Imanaka, et al. Comparison of the electronelective mass of the n-type ZnO in the wurtzite structuremeasured by cyclotron resonance and calculated from firstprinciple theory[J].Physica B, 2001,298:472-476. 被引量:1
  • 7N. A. Shilkova, V. P. Shirokovski,et al. [J].Physica Status SolidBr Basic Research, 1992,172(2) :627 -633. 被引量:1
  • 8足立贞夫,季振国.IV族、HI-V族和H-VI族半导体材料的特性[M].北京:科学出版社,2009,152-261. 被引量:1
  • 9N. Naka,K. Fukai,et al. Direct measurement via cyclotronresonance of the carrier effective masses in pristine diamond[J].Physical Review B, 2013,88(26):035025. 被引量:1
  • 10Y. Imanaka, M. Oshikiri,K. Takehana,et al. [J].Physica B:Condensed Matter,2001,298(1 -4) :211 -215. 被引量:1

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