Abstract:
In this paper, a realistic atomic model is used to study the atomic ordering effect on electronic structures of Si 0.5 Ge 0.5 . The hybrid density functional theory (DFT)...View moreMetadata
Abstract:
In this paper, a realistic atomic model is used to study the atomic ordering effect on electronic structures of Si
0.5
Ge
0.5
. The hybrid density functional theory (DFT), HSE06, is chosen as the methodology. The calculated bandgap and effective masses of Si and Ge at various symmetry points are first validated by the reported experimental data and empirical pseudo-potential method (EPM) calculations. The study of two different Si
0.5
Ge
0.5
atomic configurations shows that the SiSi-GeGe case is more stable than SiGe-SiGe (RS2 structure). In addition, the electron effective masses of the former one are larger than those of the latter one, and those calculated by EPM with virtual crystal approximation (VCA). This large electron effective mass is attributed to the localized electron orbital of the lowest anti-bonding state in the SiSi-GeGe case which leads to a flat E-k curve. However, no obvious ordering effect on hole effective mass is found.
Published in: 2014 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Date of Conference: 09-11 September 2014
Date Added to IEEE Xplore: 23 October 2014
ISBN Information: