First-Principles Calculations for In-Terminated ($000\bar{1}$) Surface of InN with Defects and Impurities

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概要

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• The formation energy and electronic structure for the In-terminated ($000\bar{1}$) surface of an InN system were investigated using the ab initio projector-augmented-wave method, as oxygen, carbon, and hydrogen atoms were adsorbed under a nitrogen vacancy or vacancy-free condition. T4 site adsorptions were shown to be the most stable site except for the hydrogen adsorption on the H3 site. The calculated indirect band gap energies for oxygen adsorption on the first slab nitrogen vacancy, the second slab nitrogen vacancy, and carbon adsorption with the first slab nitrogen vacancy were 0.09, 0.13, and 0.03 eV, respectively. All other cases including that of a clean surface without adsorption show metallic properties on the In-terminated ($000\bar{1}$) surface of InN.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2007-09-30

著者

• Chung Yong-chae

  Department Of Ceramic Engineering Hanyang University

• Lee Sung-ho

  Department Of Companion And Laboratory Animal Science Kongju National University

• Kim Yoon-Suk

  Department of Materials Science and Engineering, Hanyang University, Seoul 133-791, Korea

• Lee Sung-Ho

  Department of Materials Science and Engineering, Hanyang University, Seoul 133-791, Korea

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