Comparison of basis sets for efficient Ab-initio modeling of semiconductors

Germanium faces several technological hurdles in replacing silicon and fulfilling its promise as an alternate channel material; namely, low dopant activation, gate stack interface quality, and high contact resistivity for n-Ge. Ab-initio methods could help to address some of these challenges by prov...

Full description

Saved in:
Bibliographic Details
Main Authors: Vaidya, Dhirendra, Lodha, Saurabh, Ganguly, Swaroop
Format: Conference Proceeding
Language:English
Subjects:
Discrete Fourier transforms
Germanium
Lattices
Nickel
Photonic band gap
Schottky barriers
Slabs
Online Access:Request full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Germanium faces several technological hurdles in replacing silicon and fulfilling its promise as an alternate channel material; namely, low dopant activation, gate stack interface quality, and high contact resistivity for n-Ge. Ab-initio methods could help to address some of these challenges by providing fundamental insight. However, these calculations often tend to be too computationally heavy to be practically useful. In this work, we compare the speed and accuracy of density functional theory (DFT) calculations on the NiGe/Ge Schottky contact using various localized basis sets, and a standard plane wave solver as a complementary DFT solver to affirm on the accuracy. We first compare Atomistix Tool Kit (ATK), a localized-basis DFT solver, to the popular plane wave based Vienna Ab-initio Software Package (VASP) to show that the localized basis sets while being faster, can also match plane wave for accuracy; thereafter, we compare different localized basis sets within ATK.
ISSN:1946-1569
1946-1577
DOI:10.23919/SISPAD.2017.8085290