Journal Article

FZJ-2015-06974

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ab Initio Study of Strain Effects on the Quasiparticle Bands and Effective Masses in Silicon

Bouhassoune, M.FZJ* ; Schindlmayr, A. (Corresponding author)

2015
Hindawi Publ. Corp. New York, NY {[u.a.]

This record in other databases:  

Please use a persistent id in citations: http://hdl.handle.net/2128/9498  doi:10.1155/2015/453125

Abstract: Using ab initio computational methods, we study the structural and electronic properties of strained silicon, which has emerged as a promising technology to improve the performance of silicon-based metal-oxide-semiconductor field-effect transistors. In particular, higher electron mobilities are observed in n-doped samples with monoclinic strain along the [110] direction, and experimental evidence relates this to changes in the effective mass as well as the scattering rates. To assess the relative importance of these two factors, we combine density-functional theory in the local-density approximation with the GW approximation for the electronic self-energy and investigate the effect of uniaxial and biaxial strains along the [110] direction on the structural and electronic properties of Si. Longitudinal and transverse components of the electron effective mass as a function of the strain are derived from fits to the quasiparticle band structure and a diagonalization of the full effective-mass tensor. The changes in the effective masses and the energy splitting of the conduction-band valleys for uniaxial and biaxial strains as well as their impact on the electron mobility are analyzed. The self-energy corrections within GW lead to band gaps in excellent agreement with experimental measurements and slightly larger effective masses than in the local-density approximation.

---

Contributing Institute(s):

1. Quanten-Theorie der Materialien (IAS-1)
2. Quanten-Theorie der Materialien (PGI-1)
3. JARA-FIT (JARA-FIT)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)

Appears in the scientific report 2015

---

Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---