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學術報告:Stability of Asymmetric Polar or Semipolar Surface, Interface and Edges: from Algorithm to Practices

來源:  發布時間:2019-06-12 08:27:58 點擊次數:

報告題目:Stability of Asymmetric Polar or Semipolar Surface, Interface and Edges: from Algorithm to Practices

報告人:Prof. Junyi Zhu (朱駿宜教授), Chinese Univ. of Hong Kong

報告時間:2019619日(周三)下午14:30

報告地點:物理學院新樓5樓多功能廳

報告摘要:

In this talk, I’ll briefly introduce our recent development of the new algorithm on the calculations of absolute formation energy of asymmetric polar/semipolar surfaces, interfaces, and edges of compound semiconductors. The new algorithm improved the accuracy of the formation energy for an order of magnitude comparing with the standard wedge method. Based on this new algorithm, the surface, interface, grain boundary formation energy, and the wetting condition of heterostructures can be estimated accurately. Further, a new strategy based on surfactant H tuning of GaN on ZnO substrate is proposed. In the end, with a proper estimation of H passivation and entropy effects, the equilibrium shapes of BN nano clusters are correctly obtained. We found that only when accurate algorithm, H passivation, and temperature effects are all considered, can the correct equilibrium shape of BN nano cluster be obtained.  

報告人簡介:

Dr. Junyi Zhu is an assistant professor at Department of Physics, Chinese University of Hong Kong. He received his BSc in Physics from Peking University in 1998, and PhD in Materials Science and Engineering from University of Utah in 2009. His main research interests include first principles studies of electronic, magnetic, thermodynamic, and kinetic properties of defects, dopants, surfaces and interfaces in semiconductors and magnetic materials.




邀請人:袁聲軍 教授


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