A THEORETICAL STUDY OF POINT DEFECTS IN ZIRCONIA – SILICON INTERFACES

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<jats:p> We present a theoretical study on the point defects in ZrO <jats:sub>2</jats:sub>–silicon interfaces using molecular dynamics (MD) calculations. A super-cell model that contains 9 atomic layers of silicon and 9 atomic layers of ZrO <jats:sub>2</jats:sub> was used for the simulation. Three atomic layers containing 17 oxygen atoms, eight silicon atoms, and nine Zr atoms were used to simulate the ZrO <jats:sub>2</jats:sub>–silicon interface. We then performed density functional theory (DFT) with plane-wave basis to calculate the interface band structure. Results demonstrate that the stretched Zr – O bonds at the interface would produce some defect levels in the band gap. Particularly, the defect levels originated from the interstitial oxygen atoms are located close to the bottom of the ZrO <jats:sub>2</jats:sub> conduction band and hence it will affect the electrical properties of the gate dielectrics. </jats:p>

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