Atomistic modeling of dopant diffusion and segregation in strained SiGeC

Dunham, Scott T.; Guo, Hsiu-Wu; Song, Jakyoung; Ahn, Chi‐Hyung

doi:10.1109/sispad.2008.4648305

Cited by 3 publications

(2 citation statements)

References 12 publications

(13 reference statements)

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“…This difference is explained by the energetic preference of the B to bind with Si atoms with respect to Ge. 48 In fact, on Si-SS, structure D provides boron with three Si nearest-neighbors (NNs), which decrease to two in structure E, resulting in an unfavorable change.…”

Section: Resultsmentioning

confidence: 99%

Effects of Strain on Diborane Dissociative Adsorption and Boron Incorporation on Si_0.5Ge_0.5(001)-2 × 1 Surfaces

Rengo,

Pourtois,

Porret

et al. 2024

J. Phys. Chem. C

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This study investigates the surface reaction pathway of the diborane dissociative adsorption on the Si 0.5 Ge 0.5 (001)-2 × 1 surface by using density functional theory. The impact of biaxial strain on the kinetics and thermodynamics of the reactions and on the subsequent boron incorporation in the lattice is additionally evaluated. The strain affects both the thermodynamic drive for boron incorporation and the activation energies of surface reactions involving BH 3 fragments. Specifically, as the strain changes from compressive to tensile, the energy barrier for BH 3 dissociation on the surface progressively increases, resulting in a rate reduction of the B adsorption process. Concurrently, the driving force for incorporating B atoms into the first atomic layers of the surface decreases, reducing the probability of its occurrence. The reported mechanisms are studied on two different surface models, either having a Si or a Ge subsurface atomic layer. The simulations on these two surface configurations reveal that the embedding of B atoms is favored in substitutional sites with larger numbers of Si nearest-neighbors.

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Section: Resultsmentioning

confidence: 99%

Effects of Strain on Diborane Dissociative Adsorption and Boron Incorporation on Si_0.5Ge_0.5(001)-2 × 1 Surfaces

Rengo,

Pourtois,

Porret

et al. 2024

J. Phys. Chem. C

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show abstract

“…Density functional theory (DFT) calculations show that the formation and migration energies of boron interstitial complexes in SiGe depend strongly on both the local stress tensor as well as the local arrangement of Ge atoms (1). Using transition/hopping rates calculated from DFT in KLMC simulations gives remarkably accurate prediction of B diffusion, segregation and solubility in strained SiGe structures (1). Ge enhances Vmediated diffusion due to Ge-V binding, but the lower concentration of Ge leads to tensile stress in the interdiffusion region that retards vacancy-mediated diffusion (2).…”

Section: Introductionmentioning

confidence: 99%