Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Electronic structure and optical properties of Cs/GaN(0001) adsorption system

Du Yu-Jie Chang Ben-Kang Wang Xiao-Hui Zhang Jun-Ju Li Biao Fu Xiao-Qian

Electronic structure and optical properties of Cs/GaN(0001) adsorption system

Du Yu-Jie, Chang Ben-Kang, Wang Xiao-Hui, Zhang Jun-Ju, Li Biao, Fu Xiao-Qian
PDF
Get Citation
  • We employ first-principles to calculate the adsorption energy, the band structure, the density of states, the charge populations, the work function and the optical properties of 1/4ML Cs adsorption on (2 2) GaN(0001) surface using the density-functional theory within a plane-wave ultrasoft pseudopotential scheme. The results show that the most stable position of Cs adatom on GaN(0001) surface is at the bridge site of N atoms for 1/4 coverage. The surface of GaN(0001) shows still metallic character after adsorption. Cs adatom affects mainly Ga atoms at surface. The transfer of Cs6s state electrons to Ga atoms at outmost layer leads to the decrease of work function. By analysis of optical properties, we can see imaginary part of dielectric function, absorption spectrum and reflected spectrum shift toward low energy after Cs adsorption.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 60871012), the Natural Science Foundation of Shandong Province, China (Grant No. ZR201FL018), the Science and Technology Development Program of Shandong Province, China (Grant No. 2010GWZ20101), and the Central Universities Research Funds of Shandong Province, China (Grant No. J10LG74).
    [1]

    Li B, Chang B K, Xu Y, Du X Q, Du Y J, Wang X H, Zhang J J2011 Acta Phys. Sin. 60 088503 (in Chinese) [李飙,常本康, 徐源, 杜晓晴, 杜玉杰, 王晓晖, 张俊举 2011 物理学报 60 088503]

    [2]

    Li Y H, Pan H B, Xu P S 2005 Acta Phys. Sin. 54 317 (in Chinese) [李拥华, 潘海滨, 徐彭寿 2005 物理学报 54 317]

    [3]

    Fu X Q, Chang B K, Li B, Wang X H, Qiao J L 2011 Acta Phys.Sin. 60 038503 (in Chinese) [付小倩, 常本康, 李飙, 王晓晖,乔建良 2011 物理学报 60 038503]

    [4]

    Machuca F, Liu Z, Maldonado J R, Coyle S T, Pianetta P, Pease RF W 2004 J. Vac. Sci. Technol. B 22 3565

    [5]

    Wang X H, Chang B K, Du Y J, Qiao J L 2011 Appl. Phys. Lett.98 042102

    [6]

    Wang X H, Chang B K, Ling R, Gao P 2011 Appl. Phys. Lett. 98082109

    [7]

    Liu Z, Machuca F, Pianetta P 2004 Appl. Phys. Lett. 85 1541

    [8]

    Fu X Q, Chang B K, Wang X H, Li B, Du Y J, Zhang J J 2011Chin. Phys. B 20 037902

    [9]

    Machuca F, Sun Y, Liu Z, Loakeimidi K, Pianetta P, Pease R F W2000 J. Vac. Sci. Technol. B 18 3042

    [10]

    Norton T, Woodgate B, Stock J, Hilton G, Ulmer M, Aslam S,Vispute R D 2003 SPIE 5164 155

    [11]

    Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002Condens Matter 14 2717

    [12]

    Perlin P, Jauberthie-carillon C, Itie J P, San Miguel A, Grze-goryI, Polian A 1992 Phys. Rev. B 45 83

    [13]

    Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048

    [14]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [15]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [16]

    Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 ActaPhys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张健敏,陈志高, 黄志高 2009 物理学报 58 1924]

    [17]

    González-Hernándeza R, Lópeza W, Ortegac C, Moreno-Armentad M G, Rodriguezb J A 2010 Appl. Surf. Sci. 256 6495

    [18]

    Rosa A L, Neugebauer J 2006 Phys. Rev. B 73 205346

    [19]

    Kampen T U, Eyckeler M, Mönch W 1998 Appl. Surf. Sci. 12328

    [20]

    Fang R C 2001 Spectroscopy of Solid (Hefei: China University ofScience and Technology Press) (in Chinese) [ 方容川 2001 固体光谱学( 合肥:中国科学技术大学出版社)]

    [21]

    Shen X C 2002 The Spectrum and Optical Property of Semiconductor(Beijing: Science Press) (in Chinese) [沈学础 2002半导体光谱和光学性质(第二版)(北京: 科学出版社)]

    [22]

    Chen Q, Xie Q, Yan W J 2008 Science in China G 38 825 (inChinese)[陈茜, 谢泉, 闫万珺 2008 中国科学G辑 38 825]

  • [1]

    Li B, Chang B K, Xu Y, Du X Q, Du Y J, Wang X H, Zhang J J2011 Acta Phys. Sin. 60 088503 (in Chinese) [李飙,常本康, 徐源, 杜晓晴, 杜玉杰, 王晓晖, 张俊举 2011 物理学报 60 088503]

    [2]

    Li Y H, Pan H B, Xu P S 2005 Acta Phys. Sin. 54 317 (in Chinese) [李拥华, 潘海滨, 徐彭寿 2005 物理学报 54 317]

    [3]

    Fu X Q, Chang B K, Li B, Wang X H, Qiao J L 2011 Acta Phys.Sin. 60 038503 (in Chinese) [付小倩, 常本康, 李飙, 王晓晖,乔建良 2011 物理学报 60 038503]

    [4]

    Machuca F, Liu Z, Maldonado J R, Coyle S T, Pianetta P, Pease RF W 2004 J. Vac. Sci. Technol. B 22 3565

    [5]

    Wang X H, Chang B K, Du Y J, Qiao J L 2011 Appl. Phys. Lett.98 042102

    [6]

    Wang X H, Chang B K, Ling R, Gao P 2011 Appl. Phys. Lett. 98082109

    [7]

    Liu Z, Machuca F, Pianetta P 2004 Appl. Phys. Lett. 85 1541

    [8]

    Fu X Q, Chang B K, Wang X H, Li B, Du Y J, Zhang J J 2011Chin. Phys. B 20 037902

    [9]

    Machuca F, Sun Y, Liu Z, Loakeimidi K, Pianetta P, Pease R F W2000 J. Vac. Sci. Technol. B 18 3042

    [10]

    Norton T, Woodgate B, Stock J, Hilton G, Ulmer M, Aslam S,Vispute R D 2003 SPIE 5164 155

    [11]

    Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002Condens Matter 14 2717

    [12]

    Perlin P, Jauberthie-carillon C, Itie J P, San Miguel A, Grze-goryI, Polian A 1992 Phys. Rev. B 45 83

    [13]

    Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048

    [14]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [15]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [16]

    Xu G G, Wu Q Y, Zhang J M, Chen Z G, Huang Z G 2009 ActaPhys. Sin. 58 1924 (in Chinese) [许桂贵, 吴青云, 张健敏,陈志高, 黄志高 2009 物理学报 58 1924]

    [17]

    González-Hernándeza R, Lópeza W, Ortegac C, Moreno-Armentad M G, Rodriguezb J A 2010 Appl. Surf. Sci. 256 6495

    [18]

    Rosa A L, Neugebauer J 2006 Phys. Rev. B 73 205346

    [19]

    Kampen T U, Eyckeler M, Mönch W 1998 Appl. Surf. Sci. 12328

    [20]

    Fang R C 2001 Spectroscopy of Solid (Hefei: China University ofScience and Technology Press) (in Chinese) [ 方容川 2001 固体光谱学( 合肥:中国科学技术大学出版社)]

    [21]

    Shen X C 2002 The Spectrum and Optical Property of Semiconductor(Beijing: Science Press) (in Chinese) [沈学础 2002半导体光谱和光学性质(第二版)(北京: 科学出版社)]

    [22]

    Chen Q, Xie Q, Yan W J 2008 Science in China G 38 825 (inChinese)[陈茜, 谢泉, 闫万珺 2008 中国科学G辑 38 825]

  • [1] Luo Qiang, Tang Bin, Zhang Zhi, Ran Zeng-Ling. First principles calculation of adsorption for H2S on Fe(100) surface. Acta Physica Sinica, 2013, 62(7): 077101. doi: 10.7498/aps.62.077101
    [2] Jiang Ping-Guo, Wang Zheng-Bing, Yan Yong-Bo. First-principles study on adsorption mechanism of hydrogen on tungsten trioxide surface. Acta Physica Sinica, 2017, 66(8): 086801. doi: 10.7498/aps.66.086801
    [3] Liu Feng-Bin, Chen Wen-Bin, Cui Yan, Qu Min, Cao Lei-Gang, Yang Yue. A first principles study on the active adsorbates on the hydrogenated diamond surface. Acta Physica Sinica, 2016, 65(23): 236802. doi: 10.7498/aps.65.236802
    [4] Yang Guang-Min, Liang Zhi-Cong, Huang Hai-Hua. The first-principle calculation on the Li cluster adsorbed on graphene. Acta Physica Sinica, 2017, 66(5): 057301. doi: 10.7498/aps.66.057301
    [5] Jiang Ping-Guo, Wang Zheng-Bing, Yan Yong-Bo, Liu Wen-Jie. First-principles study of absorption mechanism of hydrogen on W20O58 (010) surface. Acta Physica Sinica, 2017, 66(24): 246801. doi: 10.7498/aps.66.246801
    [6] Xu Gui-Gui, Wu Qing-Yun, Zhang Jian-Min, Chen Zhi-Gao, Huang Zhi-Gao. First-principles study of the adsorption energy and work function of oxygen adsorption on Ni(111) surface. Acta Physica Sinica, 2009, 58(3): 1924-1930. doi: 10.7498/aps.58.1924
    [7] Wu Xiao-Xia, Wang Qian-En, Wang Fu-He, Zhou Yun-Song. First-principles study on chemisorption of Cl on γ-TiAl(111) surface. Acta Physica Sinica, 2010, 59(10): 7278-7284. doi: 10.7498/aps.59.7278
    [8] Lu Jin-Lian, Cao Jue-Xian. A first-principles study of capacity and mechanism of a single titanium atom storing hydrogen. Acta Physica Sinica, 2012, 61(14): 148801. doi: 10.7498/aps.61.148801
    [9] Chen Guo-Xiang, Fan Xiao-Bo, Li Si-Qi, Zhang Jian-Min. First-principles study of magnetic properties of alkali metals and alkaline earth metals doped two-dimensional GaN materials. Acta Physica Sinica, 2019, 68(23): 237303. doi: 10.7498/aps.68.20191246
    [10] Pan Zhi-Jun, Zhang Lan-Ting, Wu Jian-Sheng. First-principles study of electronic structure for CoSi. Acta Physica Sinica, 2005, 54(1): 328-332. doi: 10.7498/aps.54.328
  • Citation:
Metrics
  • Abstract views:  1737
  • PDF Downloads:  524
  • Cited By: 0
Publishing process
  • Received Date:  28 September 2011
  • Accepted Date:  14 October 2011
  • Published Online:  05 March 2012

Electronic structure and optical properties of Cs/GaN(0001) adsorption system

  • 1. Institute of Electronic Engineering and Opto-Electric Technology, Nanjing University of Science and Technology, Nanjing 210094, China;
  • 2. Department of Physics, Institute of Binzhou, Binzhou 256603, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 60871012), the Natural Science Foundation of Shandong Province, China (Grant No. ZR201FL018), the Science and Technology Development Program of Shandong Province, China (Grant No. 2010GWZ20101), and the Central Universities Research Funds of Shandong Province, China (Grant No. J10LG74).

Abstract: We employ first-principles to calculate the adsorption energy, the band structure, the density of states, the charge populations, the work function and the optical properties of 1/4ML Cs adsorption on (2 2) GaN(0001) surface using the density-functional theory within a plane-wave ultrasoft pseudopotential scheme. The results show that the most stable position of Cs adatom on GaN(0001) surface is at the bridge site of N atoms for 1/4 coverage. The surface of GaN(0001) shows still metallic character after adsorption. Cs adatom affects mainly Ga atoms at surface. The transfer of Cs6s state electrons to Ga atoms at outmost layer leads to the decrease of work function. By analysis of optical properties, we can see imaginary part of dielectric function, absorption spectrum and reflected spectrum shift toward low energy after Cs adsorption.

Reference (22)

Catalog

    /

    返回文章
    返回