Study of Cs adsorption on Ga(Mg)0.75Al0.25N (0001) surface: A first principle calculation
作者： Mingzhu Yang , Benkang Chang , Guanghui Hao , Jing Guo , Honggang Wang
DOI: 10.1016/J.APSUSC.2013.05.124
关键词: Analytical chemistry 、 Electronic structure 、 Work function 、 Electron affinity 、 First principle 、 Adsorption 、 Chemistry 、 CASTEP 、 Impurity 、 Atomic physics 、 Dipole
摘要: Abstract In order to study the activation process of Ga1−xAlxN photocathodes theoretically, models Cs adsorption on Ga(Mg)0.75Al0.25N (0 0 0 1) surface are built, then atomic structure, electronic energy, work function, dipole moment and optical properties calculated. All calculations carried out using Cambridge Serial Total Energy Package (CASTEP) based first principle. Results show that Mg doping can reduce function surface, favorite site is top p-type impurity. produce structure bulk with n-type which helpful band bend downward decrease electron affinity seriously. The absorption coefficient system less than clean surface. Theoretical help improve technology photocathodes.
harvard.edu
sci-hub.se 参考文章(23)
Chris G. Van de Walle, Sukit Limpijumnong, Jörg Neugebauer, First-principles studies of beryllium doping of GaN Physical Review B. ,vol. 63, pp. 245205- ,(2001) , 10.1103/PHYSREVB.63.245205
Xiangyang Guo, Xiaohui Wang, Benkang Chang, Yijun Zhang, Pin Gao, High quantum efficiency of depth grade doping negative-electron-affinity GaN photocathode Applied Physics Letters. ,vol. 97, pp. 063104- ,(2010) , 10.1063/1.3478010
Jijun Zou, Benkang Chang, Yijun Zhang, Zhi Yang, Variation of spectral response from cesium-covered GaAs and band features contained within the spectral response Applied Optics. ,vol. 49, pp. 2561- 2565 ,(2010) , 10.1364/AO.49.002561
K. Doll, N. M. Harrison, Theoretical study of chlorine adsorption on the Ag(111) surface Physical Review B. ,vol. 63, pp. 165410- ,(2001) , 10.1103/PHYSREVB.63.165410
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
A. L. Rosa, J. Neugebauer, First-principles calculations of the structural and electronic properties of clean GaN (0001) surfaces Physical Review B. ,vol. 73, pp. 205346-1- 205346-13 ,(2006) , 10.1103/PHYSREVB.73.205346
Zhi Yang, Benkang Chang, Jijun Zou, Jianliang Qiao, Pin Gao, Yiping Zeng, Hui Li, Comparison between gradient-doping GaAs photocathode and uniform-doping GaAs photocathode Applied Optics. ,vol. 46, pp. 7035- 7039 ,(2007) , 10.1364/AO.46.007035
Xiaohua Yu, Yujie Du, Bengkang Chang, Zhonghao Ge, Honggang Wang, Meishan Wang, Study on the electron structure and optical properties of Ga0.5Al0.5As(1 0 0) β2(2 × 4) reconstruction surface Applied Surface Science. ,vol. 266, pp. 380- 385 ,(2013) , 10.1016/J.APSUSC.2012.12.036
Masatomo Sumiya, Yutaro Kamo, Naoki. Ohashi, Masaki Takeguchi, Yoon-Uk Heo, Hideki Yoshikawa, Shigenori Ueda, Keisuke Kobayashi, Tokuaki Nihashi, Minoru Hagino, Takayuki Nakano, Shunro Fuke, Fabrication and hard X-ray photoemission analysis of photocathodes with sharp solar-blind sensitivity using AlGaN films grown on Si substrates Applied Surface Science. ,vol. 256, pp. 4442- 4446 ,(2010) , 10.1016/J.APSUSC.2010.01.038
Hendrik J. Monkhorst, James D. Pack, Special points for Brillouin-zone integrations Physical Review B. ,vol. 13, pp. 5188- 5192 ,(1976) , 10.1103/PHYSREVB.13.5188