Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces

Zhu, Rui1,2; Zhao, Qing1,2; Xu, Jun1,2; Liu, Banggui3; Leprince-Wang, Yamin4; Yu, Dapeng1,2,5

2017-08

10.1016/j.apsusc.2017.02.237

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

Structures of the two-dimensional atomic nuclei on ZnO (0001)-Zn and (0001)-O polar surfaces were studied by first principles density functional theory. The polarity-dependent nucleation dynamics was investigated by simulating two-dimensional (2D) nuclei consisting of 1-8 ZnO monomers on both polar surfaces. According to total energy calculations, average binding energy per ZnO monomer of the surface nuclei was analyzed to investigate if the nucleation and growth will proceed reasonably in physics. We found nucleation on (0001)-Zn surface was easier than that on (0001)-O surface. By using atomistic thermodynamics analysis, we calculated the Gibbs free energy of formation of these nuclei and made a comparison between the two polar surfaces. On (0001)-Zn surface, the critical Gibbs free energy of formation is much lower than that on (0001)-O surface under the same supersaturation, which leads to a much larger ZnO growth rate and rougher morphology, in accordance with experimental results. In addition, energetic analysis of nucleation at real thermodynamic conditions was achieved by introducing the temperature-and pressure-dependent chemical potentials of ZnO precursors. (C) 2017 Elsevier B.V. All rights reserved.

Nucleation Polar surface ZnO Density functional theory Thermodynamics

SCI ; EI

英语

其他

National 973 projects from China's Ministry of Science and Technology[2007CB936202] ; National 973 projects from China's Ministry of Science and Technology[2009CB623703]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000401392900047

ELSEVIER SCIENCE BV

20171503556837

Atoms ; Binding energy ; Calculations ; Chemical analysis ; Free energy ; Gibbs free energy ; II-VI semiconductors ; Monomers ; Nucleation ; Thermodynamics ; Zinc oxide

Thermodynamics:641.1 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Mathematics:921 ; Atomic and Molecular Physics:931.3 ; Crystal Growth:933.1.2

MATERIALS SCIENCE

Web of Science

1.Peking Univ, Sch Phys, State Key Lab Mesoscop Phys, Beijing 100871, Peoples R China
2.Peking Univ, Sch Phys, Electron Microscopy Lab, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
4.Univ Paris Est, Lab ESYCOM, UPEM, F-774542 Marne La Vallee 2, France
5.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Zhu, Rui,Zhao, Qing,Xu, Jun,et al. Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces[J]. APPLIED SURFACE SCIENCE,2017,412:417-423.

Zhu, Rui,Zhao, Qing,Xu, Jun,Liu, Banggui,Leprince-Wang, Yamin,&Yu, Dapeng.(2017).Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces.APPLIED SURFACE SCIENCE,412,417-423.

Zhu, Rui,et al."Ab initio thermodynamic study on two-dimensional atomic nucleation on ZnO polar surfaces".APPLIED SURFACE SCIENCE 412(2017):417-423.