First-Principles Study for Evidence of Low Interface Defect Density at Ge/GeO$_2$ Interfaces

Shoichiro Saito; Takuji Hosoi; Heiji Watanabe; Tomoya Ono

doi:10.1063/1.3168501

paper

First-Principles Study for Evidence of Low Interface Defect Density at Ge/GeO $_{2}$ Interfaces

arXiv:0904.2474 · doi:10.1063/1.3168501

Abstract

We present the evidence of the low defect density at Ge/GeO $_{2}$ interfaces in terms of first-principles total energy calculations. The energy advantages of the atom emission from the Ge/GeO $_{2}$ interface to release the stress due to the lattice mismatch are compared with those from the Si/SiO $_{2}$ interface. The energy advantages of the Ge/GeO $_{2}$ are found to be smaller than those of the Si/SiO $_{2}$ because of the high flexibility of the bonding networks in GeO $_{2}$ . Thus, the suppression of the Ge-atom emission during the oxidation process leads to the improved electrical properties of the Ge/GeO $_{2}$ interfaces.

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Real-space electronic-structure calculations with timesaving double-grid technique

First-Principles Study for Evidence of Low Interface Defect Density at Ge/GeO2​ Interfaces

Abstract

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First-Principles Study for Evidence of Low Interface Defect Density at Ge/GeO $_{2}$ Interfaces