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Research on Cs activation mechanism for Ga0.5Al0.5As(001) and GaN(0001) surface

机译：Ga0.5Al0.5As（001）和GaN（0001）表面的Cs活化机理研究

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摘要

Based on first-principle density functional theory (DFT), plane wave with ultrasoft pseudopotential method was used to calculate and compare the Cs activation mechanism for Ga0.5Al0.5As(0 0 1) surface and GaN( 0 0 0 1) surface. In this work, eight possible Cs adsorption sites are chosen for the Ga0.5Al0.5As(0 0 1) surface while five high-symmetry sites are considered in the calculation model of GaN(0 0 0 1) surface. Results show that Cs adsorption lowers the surface work function and benefits to get the most stable adsorption sites. Then dipole moment with different Cs coverage on two surfaces is investigated. The dipole moment decreases with the increase of Cs coverage and GaN(0 0 0 1) surface changes more obviously than Ga0.5Al0.5As(0 0 1) surface. The repulsion between Cs atomic dipole-dipole is enhanced and it causes depolarization and work function rising again. Finally, an activation experiment is performed to verify the result of our calculations, GaN photocathodes gets the minimum work function earlier than Ga0.5Al0.5As photocathodes. (C) 2014 Elsevier B.V. All rights reserved.
机译：基于第一原理密度泛函理论（DFT），采用超软伪电势平面波计算并比较了Ga0.5Al0.5As（0 0 1）表面和GaN（0 0 0 1）表面的Cs活化机理。在这项工作中，为Ga0.5Al0.5As（0 0 1）表面选择了8个可能的Cs吸附位点，而在GaN（0 0 0 1）表面的计算模型中考虑了5个高对称位点。结果表明，Cs吸附降低了表面功函数，有利于获得最稳定的吸附位。然后研究了在两个表面上具有不同Cs覆盖率的偶极矩。偶极矩随Cs覆盖率的增加而减小，并且GaN（0 0 0 1）表面的变化比Ga0.5Al0.5As（0 0 1）表面更明显。 Cs原子偶极-偶极间的排斥作用增强，引起去极化，功函数再次升高。最后，进行活化实验以验证我们的计算结果，GaN光电阴极比Ga0.5Al0.5As光电阴极更早获得最小功函数。 （C）2014 Elsevier B.V.保留所有权利。

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  • 来源
    《Applied Surface Science》 |2015年第1期|300-303|共4页
  • 作者

    Shen Yang; Chen Liang; Qian Yunsheng; Dong Yanyan; Zhang Shuqin; Wang Meishan;

  • 作者单位

    China Jiliang Univ, Inst Optoelect Technol, Hangzhou 310018, Zhejiang, Peoples R China;

    China Jiliang Univ, Inst Optoelect Technol, Hangzhou 310018, Zhejiang, Peoples R China|NJUST, Inst Elect Engn & Optoelect Technol, Nanjing 210094, Jiangsu, Peoples R China;

    NJUST, Inst Elect Engn & Optoelect Technol, Nanjing 210094, Jiangsu, Peoples R China;

    China Jiliang Univ, Inst Optoelect Technol, Hangzhou 310018, Zhejiang, Peoples R China;

    China Jiliang Univ, Inst Optoelect Technol, Hangzhou 310018, Zhejiang, Peoples R China;

    Ludong Univ, Sch Informat & Elect Engn, Yantai 264025, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    First-principle; Cs adsorption; Work function; Dipole moment; Photocurrent;

    机译：第一性原理;Cs吸附;功函数;偶极矩;光电流;

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