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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
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  • 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.

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