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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.

Please seeDocs folder for instructions how to install the code andExamples folder for some sample calculations.

Dmitry Skachkov

Xiao-Guang Znang

Hai-Ping Cheng

AFL 3.0 License

For contributing please contact Dr. Hai-Ping Cheng at m2qm.efrc[at]phys.ufl.edu

If you use the SB package in your research, please cite the following publications:

• Dmitry Skachkov, Shuang-Long Liu, Yan Wang, Xiao-Guang Zhang, Hai-Ping Cheng
  "First-Principles Theory for Schottky Barrier Physics" Phys. Rev. B, 104, 045429 (2021)DOI 10.1103/PhysRevB.104.045429
  

BibTex entry for the Github repository and the publications:

@misc{SB-Software, title        = {SB: First-Principles Method for Schottky Barrier}, author       = {D. Skachkov and Xiao-Guang Zhang and Hai-Ping Cheng}, year         = 2021, publisher    = {GitHub}, journal      = {GitHub repository}, howpublished = {\url{https://github.com/m2qm-efrc/SB}}, url          = {https://github.com/m2qm-efrc/SB}, doi          = {}}@article{SB-paper, title        = {First-Principles Theory for Schottky Barrier Physics}, author       = {D. Skachkov and S.-L. Liu and Y. Wang and X.-G. Zhang and H.-P. Cheng}, year         = 2021, journal      = {Physical Review B}, volume       = 104, pages        = {045429}, doi          = {10.1103/PhysRevB.104.045429}}