Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles The band offsets between crystalline and hydrogenated amorphous silicon (a-Si∶H) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber , Appl. Phys. Lett. 106, 031601 (2015)APPLAB0003-695110.1063/1.4906195]. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review Applied American Physical Society (APS)

Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

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Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

Abstract

The band offsets between crystalline and hydrogenated amorphous silicon (a-Si∶H) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber , Appl. Phys. Lett. 106, 031601 (2015)APPLAB0003-695110.1063/1.4906195].
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Publisher
American Physical Society (APS)
Copyright
Copyright © © 2017 American Physical Society
eISSN
2331-7019
D.O.I.
10.1103/PhysRevApplied.8.014026
Publisher site
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Abstract

The band offsets between crystalline and hydrogenated amorphous silicon (a-Si∶H) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber , Appl. Phys. Lett. 106, 031601 (2015)APPLAB0003-695110.1063/1.4906195].

Journal

Physical Review AppliedAmerican Physical Society (APS)

Published: Jul 1, 2017

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