A search for lowest energy structures of ZnS quantum dots: Genetic algorithm tight-binding study

作者：Pal Sougata^*; Sharma Rahul; Goswami Biplab; Sarkar Pranab; Bhattacharyya S P

来源：Journal of Chemical Physics, 2009, 130(21): 214703.

DOI：10.1063/1.3142528

• density functional theory
• genetic algorithms
• II-VI semiconductors
• semiconductor quantum dots
• tight-binding calculations
• zinc compounds

The lowest energy structures of ZnS quantum dots of different sizes have been determined by an unbiased search using genetic algorithm (GA) coupled with the density-functional tight-binding method. The GA search converges to a rather new ringlike configurations of ZnS quantum dots. We have studied the structural, electronic, and optical properties of these ringlike clusters and compared these properties with those of other reported structures of ZnS quantum dots, namely, hollow, zinc-blende, wurtzite, and rocksalt structures.

• 出版日期2009-6-7