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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.
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Keywords:
- first-principles /
- Cs/GaN(0001) adsorption system /
- adsorption energy /
- electronic structure
[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 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 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 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 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]
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[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 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 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 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 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]
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