First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces

Abstract

First-principles calculations are used to calculate the strain dependencies of the binding and diffusionactivation energies for Ge adatoms on both Si͑001͒ and Ge͑001͒ surfaces. Our calculations reveal that the binding and activation energies on a strained Ge͑001͒ surface increase and decrease, respectively, by 0.21 and 0.12 eV per percent compressive strain. For a growth temperature of 600°C, these strain-dependencies give rise to a 16-fold increase in adatom density and a fivefold decrease in adatom diffusivity in the region of compressive strain surrounding a Ge island with a characteristic size of 10 nm.

Tailoring Kinetics on a Topological Insulator Surface by Defect-Induced Strain: Pb Mobility on Bi2Te3

“…> 0 means tensile strain, and < 0 compressive strain. In these studies, d typically varies linearly and increases monotonically with increasing over the explored range, [35][36][37][38] although distinct behavior can occasionally occur on some surfaces. 39,40 Our DFT analysis for Pb on Bi2Te3(111) shows that d is not a monotonic function of in the small-regime and has a cusp-like minimum at c ≈ +0.8%, in contrast to the typical behavior on conventional metal or semiconductor surfaces, where the -dependent d is linear for = −1% to +1%.…”

Computational investigation of short pulse laser-induced modification of surface microstructure and photoacoustic control of surface diffusion

“…has been reported for biaxially strained substrates, e.g., 8.6 for Ag/Ag(111) [142], -5 for Ge/Si(001) [146], -15 for Ge/Ge(001) [146], -2.7 for In/GaAs(001) [144], and from -6.8 to 3.4…”

“…The effect of the modification of diffusion barriers, ) , calculations [141][142][143][144][145][146]. The calculations performed with density-functional theory (DFT) [142,[144][145][146] and classical MD [141,143] for adatom diffusion on Si and Ge (001) [141,145,146], Ag (111) [142], GaAs (100) [144] and Lennard-Jonesium (001) [143] surfaces predict that surface strain on the order of 10 -3 -10 -2 can result in the variation of d E by 5-10%.…”

“…Although for surfaces with complex anisotropic diffusion paths the effect of strain on surface energy landscape is complex and may depend on the strain type (biaxial or uniaxial) and direction [144][145][146], for a variety of material systems and surface strains up to several percents [142][143][144][145][146], the variation of the diffusion barriers can be relatively well approximated by a linear dependence, i.e.,…”

“…9.1. The results of quasi-static ab initio [142,[144][145][146] and classical [143] atomistic calculations suggest that, for a broad range of material systems, the variation of the…”