Mechanism of Leakage Current Enhancement Induced by La Doping in HfO 2 Gate Stacks: A DFT Investigation

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While interface dipole engineering using La doping in HfO2gate stacks has been well-explored for threshold voltage control, the microscopic mechanism behind the accompanying leakage current elevation remains insufficiently understood. In this work, we establish a comprehensive multi-scale simulation framework that uniquely integrates NEGF-DFT device-level quantum transport calculations with DFT-based electronic structure analysis. Our findings reveal that La incorporation induces a significant bandgap narrowing and substantial downward shift of the conduction band minimum at the SiO2/HfO2interface, which quantitatively explains the observed one-order-of-magnitude increase in gate leakage current. These results elucidate a fundamental trade-off between effective Vthmodulation and gate leakage degradation, providing critical microscopic insights for the optimization of high-k/metal gate technology in advanced CMOS applications.

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