Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells

George Zerveas; Enrico Caruso; Giorgio Baccarani; Lukas Czornomaz; Nicolas Daix; David Esseni; Elena Gnani; Antonio Gnudi; Roberto Grassi; Mathieu Luisier; Troels Markussen; Patrik Osgnach; Pierpaolo Palestri; Andreas Schenk; Luca Selmi; Marilyne Sousa; Kurt Stokbro; Michele Visciarelli

doi:10.1016/j.sse.2015.09.005

Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells

George Zerveas, Enrico Caruso, Giorgio Baccarani, Lukas Czornomaz, Nicolas Daix, David Esseni, Elena Gnani, Antonio Gnudi, Roberto Grassi, Mathieu Luisier, Troels Markussen, Patrik Osgnach, Pierpaolo Palestri, Andreas Schenk, Luca Selmi, Marilyne Sousa, Kurt Stokbro, Michele Visciarelli

Electrical and Computer Engineering

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

We present and thoroughly compare band-structures computed with density functional theory, tight-binding, k·p and non-parabolic effective mass models. Parameter sets for the non-parabolic Γ, the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on film thickness is compared with experiments for _In0.53_Ga0.47As quantum-wells. The impact of the band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models, the results provide a rigorous assessment of III-V semiconductor band structure calculation methods and calibrated band parameters for device simulations.

Original language	English (US)
Pages (from-to)	92-102
Number of pages	11
Journal	Solid-State Electronics
Volume	115
DOIs	https://doi.org/10.1016/j.sse.2015.09.005
State	Published - Jan 1 2016

Bibliographical note

Funding Information:
The research leading to these results has received funding from the European Commission’s Seventh Framework Programme (FP7/2007–2013) under Grant Agreement III–V-MOS Project No. 619326 via the IUNET Consortium. We would like to acknowledge the reviewers of the EU project III–V-MOS for suggesting us to compare the different models in terms of calculation times.

Publisher Copyright:
© 2015 The Authors.

Keywords

Band-structure
DFT
III-V semiconductors
Non-parabolic effective mass models
Tight-binding
Ultra-Thin Body MOSFET
k · p

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10.1016/j.sse.2015.09.005

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Zerveas, G., Caruso, E., Baccarani, G., Czornomaz, L., Daix, N., Esseni, D., Gnani, E., Gnudi, A., Grassi, R., Luisier, M., Markussen, T., Osgnach, P., Palestri, P., Schenk, A., Selmi, L., Sousa, M., Stokbro, K., & Visciarelli, M. (2016). Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells. Solid-State Electronics, 115, 92-102. https://doi.org/10.1016/j.sse.2015.09.005

Zerveas, G, Caruso, E, Baccarani, G, Czornomaz, L, Daix, N, Esseni, D, Gnani, E, Gnudi, A, Grassi, R, Luisier, M, Markussen, T, Osgnach, P, Palestri, P, Schenk, A, Selmi, L, Sousa, M, Stokbro, K & Visciarelli, M 2016, 'Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells', Solid-State Electronics, vol. 115, pp. 92-102. https://doi.org/10.1016/j.sse.2015.09.005

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abstract = "We present and thoroughly compare band-structures computed with density functional theory, tight-binding, k·p and non-parabolic effective mass models. Parameter sets for the non-parabolic Γ, the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on film thickness is compared with experiments for In0.53Ga0.47As quantum-wells. The impact of the band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models, the results provide a rigorous assessment of III-V semiconductor band structure calculation methods and calibrated band parameters for device simulations.",

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note = "Funding Information: The research leading to these results has received funding from the European Commission{\textquoteright}s Seventh Framework Programme (FP7/2007–2013) under Grant Agreement III–V-MOS Project No. 619326 via the IUNET Consortium. We would like to acknowledge the reviewers of the EU project III–V-MOS for suggesting us to compare the different models in terms of calculation times. Publisher Copyright: {\textcopyright} 2015 The Authors.",

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doi = "10.1016/j.sse.2015.09.005",

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AU - Czornomaz, Lukas

AU - Daix, Nicolas

AU - Esseni, David

AU - Gnani, Elena

AU - Gnudi, Antonio

AU - Grassi, Roberto

AU - Luisier, Mathieu

AU - Markussen, Troels

AU - Osgnach, Patrik

AU - Palestri, Pierpaolo

AU - Schenk, Andreas

AU - Selmi, Luca

AU - Sousa, Marilyne

AU - Stokbro, Kurt

AU - Visciarelli, Michele

N1 - Funding Information: The research leading to these results has received funding from the European Commission’s Seventh Framework Programme (FP7/2007–2013) under Grant Agreement III–V-MOS Project No. 619326 via the IUNET Consortium. We would like to acknowledge the reviewers of the EU project III–V-MOS for suggesting us to compare the different models in terms of calculation times. Publisher Copyright: © 2015 The Authors.

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N2 - We present and thoroughly compare band-structures computed with density functional theory, tight-binding, k·p and non-parabolic effective mass models. Parameter sets for the non-parabolic Γ, the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on film thickness is compared with experiments for In0.53Ga0.47As quantum-wells. The impact of the band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models, the results provide a rigorous assessment of III-V semiconductor band structure calculation methods and calibrated band parameters for device simulations.

AB - We present and thoroughly compare band-structures computed with density functional theory, tight-binding, k·p and non-parabolic effective mass models. Parameter sets for the non-parabolic Γ, the L and X valleys and intervalley bandgaps are extracted for bulk InAs, GaAs and InGaAs. We then consider quantum-wells with thickness ranging from 3 nm to 10 nm and the bandgap dependence on film thickness is compared with experiments for In0.53Ga0.47As quantum-wells. The impact of the band-structure on the drain current of nanoscale MOSFETs is simulated with ballistic transport models, the results provide a rigorous assessment of III-V semiconductor band structure calculation methods and calibrated band parameters for device simulations.

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Comprehensive comparison and experimental validation of band-structure calculation methods in III-V semiconductor quantum wells

Abstract

Bibliographical note

Keywords

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