Schottky Barrier
We develop a first-principles method for calculating Schottky barrier parameters. The Poisson equation is solved self-consistently with the electrostatic charge density over the entire barrier using the density functional theory (DFT) electronic structure converged locally, allowing computation of a Schottky barrier entirely from DFT involving thousands of atomic layers in the semiconductor. The induced charge in the bulk consists of conduction and valence band charges from doping and band bending, as well as charge from the evanescent states in the gap of the semiconductor. The Schottky barrier height is determined when the induced charge density and the induced electrostatic potential reach self-consistency. The Schottky barrier height, width, along with depletion and inversion layers obtained self-consistently as functions of temperature and bulk doping.
The developed software is available with free license on M2QM’s GitHub page: https://github.com/m2qm-efrc
Developers: Dmitry Skachkov, Xiao-Guang Zhang, and Hai-Ping Cheng
Collaborators: Shuang-Long Liu, Yan Wang
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