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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

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Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular

Assil Bouzid¹, Alfredo Pasquarello¹

¹Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|November 14, 2017

Summary

Constant-Fermi-level ab initio molecular dynamics identified new metallic In-In, In-Ga, and Ga-Ga bonds as defects at InGaAs/oxide interfaces. These defects, along with lone pair and dangling bond defects, explain charge trapping during carrier inversion.

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Area of Science:

Materials Science
Computational Physics
Semiconductor Physics

Background:

Understanding defects at semiconductor interfaces is crucial for device performance.
Indium Gallium Arsenide (InGaAs) is a key material in advanced electronics.
Oxide interfaces in InGaAs devices are prone to defect formation impacting carrier behavior.

Purpose of the Study:

To investigate defect structures at the InGaAs/oxide interface under inversion conditions using advanced computational methods.
To identify novel defect types beyond those predicted by physical intuition.
To determine the role of these defects in charge trapping mechanisms.

Main Methods:

Constant-Fermi-level ab initio molecular dynamics simulations.
Substoichiometric amorphous models for interface structure.
Analysis of atomic structure and Wannier decomposition of electronic structure.
Hybrid functional scheme for defect charge transition levels.

Main Results:

Identified known In and Ga lone-pair defects and As-As dimer/dangling bond defects.
Revealed previously unidentified metallic In-In, In-Ga, and Ga-Ga bond defects.
Calculated defect charge transition levels for metallic bonds in Al2O3, consistent with experimental data.
Validated the effectiveness of the computational approach in defect identification.

Conclusions:

Lone pair dangling bonds and metallic In-In bonds are significant candidate defects for charge trapping at InGaAs/oxide interfaces.
The constant-Fermi-level ab initio molecular dynamics method is highly effective for defect analysis at semiconductor interfaces.
This study provides critical insights into the atomic and electronic origins of defects impacting InGaAs device performance.