标题：Overview of Computational Simulations in Quantum Dots
作者：Hong, Yang; Wu, Yongqiang; Wu, Shuimu; Wang, Xinyu; Zhang, Jingchao
作者机构：[Hong, Yang] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA.; [Wu, Yongqiang] Weichai Power CO Ltd, Weifang 261061, Peoples R China.; [Wu, Shuimu 更多
通讯作者地址：[Zhang, JC]Univ Nebraska, Holland Comp Ctr, Lincoln, NE 68588 USA.
来源：ISRAEL JOURNAL OF CHEMISTRY
关键词：colloidal quantum dots; computational study; first principles; classical; molecular dynamics
摘要：Quantum dots (QDs) are semiconductor nanocrystals that exhibit exceptional properties not found in their bulk counterparts. They have attracted extensive academic and industrial attentions due to their quantum confinement effects and unique photophysical properties. Computational approaches such as first principles and classical molecular dynamics simulations are indispensable tools in both scientific studies and industrial applications of QDs. In this review, the state-of-the-art progress in computational simulations of optical, electronic and thermal properties of QDs is summarized and discussed. First, the physics of QDs in low dimensional materials are comprehensively reviewed. Then, the theoretical basis and practical applications of two main computational methods are presented. Properties of QDs revealed by computational studies are summarized respectively. Finally, the paper was concluded with comments on future directions in computational modeling of QDs.