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Updated: Jun 12, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Energy band structure calculations based on screened Hartree-Fock exchange method: Si, AlP, AlAs, GaP, and GaAs
Tomomi Shimazaki1, Yoshihiro Asai
1National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba Central 2, Tsukuba, Ibaraki 305-8568, Japan. t-shimazaki@rift.mech.tohoku.ac.jp
Abstract:
The screening effect on the Hartree-Fock (HF) exchange term plays a key role in the investigation of solid-state materials by first-principles electronic structure calculations. We recently proposed a novel screened HF exchange potential, in which the inverse of the dielectric constant represents the fraction of the HF exchange term incorporated into the potential. We demonstrated that this approach can be used to reproduce the energy band structure of diamond well [T. Shimazaki and Y. Asai, J. Chem. Phys. 130, 164702 (2009)]. In the present paper, we report that the screened HF exchange method is applicable to other semiconductors such as silicon, AlP, AlAs, GaP, and GaAs.
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