Ehrlich-Schwoebel effect for organic molecules: Direct calculation of the step-edge barrier using empirical potentials

被引：28

作者：

Fendrich, M. ^{[1
]}

Krug, J.

机构：

[1] Univ Duisburg Gesamthsch, Fachbereich Phys, D-47048 Duisburg, Germany

[2] Univ Cologne, Inst Theoret Phys, D-50937 Cologne, Germany

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.76.121302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The step-edge barrier of a prototypical organic semiconductor molecule, 3,4,9,10-perylene-tetracaboxylic-dianhydride (PTCDA) has been analyzed by means of calculations based on empirical potentials. The minimum energy path (MEP) has been calculated for a single molecule on a substrate of three molecular layers between equivalent minimum energy positions within two neighboring unit cells. To determine the step-edge barrier, we have calculated the MEP over a step to a fourth layer of molecules. We found energy barriers of E-D=80 meV for in-layer diffusion and E-S=750 meV for step crossing, indicating a strong Ehrlich-Schwoebel effect for PTCDA.

引用

页数：3

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