王大珩讲坛（校庆系列讲座）--Stability of Asymmetric polar or semipolar surface,interface and edges from algorithm to practices

活动信息

  • 开始时间：网上投稿
  • 活动地点：王大珩讲坛（校庆系列讲座）
  • 主讲人：高峻峰

活动简介

报告人简介：

Junyi Zhu 博士于1998年取得北京大学物理学学士学位，2003到美国盐湖城犹他大学深造，2009年取得材料科学工程博士学位。2009年到2012年 在美国国家可再生能源实验室从事博士后研究，2012-2013年，在美国犹他大学，从事博士后研究。2013-至今，在香港中文大学物理学院副教授职位。

Junyi Zhu 博士主要研究方向是结合第一性原理计算、分子动力学和弹性理论模型，研究半导体缺陷与掺杂，固体电子性质，表面和界面的特殊现象。具有“增强III-IV族半导体p型和n型掺杂的金属表面活性剂”的专利。近期在Nature， PNAS， PRL等顶级期刊发表多篇重要工作。

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.

主讲人介绍

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.
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