Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics

Mattias Lau Nøhr Palsgaard; Andrea Crovetto; Tue Gunst; Troels Markussen; Ole Hansen; Kurt Stokbro; Mads Brandbyge

doi:10.1109/SISPAD.2016.7605225

Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics

Mattias Lau Nøhr Palsgaard, Andrea Crovetto, Tue Gunst, Troels Markussen, Ole Hansen, Kurt Stokbro, Mads Brandbyge

Center for Nanostructured Graphene

QuantumWise A/S

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

Abstract

In this paper we present a method to obtain the band offset of semiconductor heterointerfaces from Density Functional Theory together with the nonequilibrium Green's function method. Band alignment and detailed properties of the interface between Cu₂ZnSnSe₄ and CdS are extracted directly from first principles simulations. The interface is important for photovoltaics applications where in particular the band offsets are important for efficiency. The band bending pose a problem for accurate atomistic simulations of band offsets due to its long range. Here we investigate two different methods for dealing with band bending directly. One involves doping the materials to induce a shorter screening length. The other method is to apply a voltage bias across the interface to correct for the band bending. The calculated band offsets agree well with previous experimental and theoretical studies and, interestingly, the offset is seen to depend on whether or not the interface is under flat-band conditions.

Original language	English
Title of host publication	2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Number of pages	4
Publisher	IEEE
Publication date	2016
Pages	377-380
ISBN (Print)	978-1-5090-0819-3
ISBN (Electronic)	978-1-5090-0818-6
DOIs	https://doi.org/10.1109/SISPAD.2016.7605225
Publication status	Published - 2016
Event	International Conference on Simulation of Semiconductor Processes and Devices 2016 - Le Meridien Grand Hotel, Nuremberg, Germany Duration: 6 Sept 2016 → 8 Sept 2016 http://www.sispad2016.org/

Conference

Conference	International Conference on Simulation of Semiconductor Processes and Devices 2016
Location	Le Meridien Grand Hotel
Country/Territory	Germany
City	Nuremberg
Period	06/09/2016 → 08/09/2016
Internet address	http://www.sispad2016.org/

Keywords

Semiconductor process modeling
Photonic band gap
Doping
Photovoltaic cells
Performance evaluation
Electric potential
Discrete Fourier transforms

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1109/SISPAD.2016.7605225

OpenUrl availability

Full text

Cite this

Palsgaard, M. L. N., Crovetto, A., Gunst, T., Markussen, T., Hansen, O., Stokbro, K., & Brandbyge, M. (2016). Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics. In 2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (pp. 377-380). IEEE. https://doi.org/10.1109/SISPAD.2016.7605225

@inproceedings{ee483822ddfd46ff9b4ddc3546e1286d,

title = "Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics",

abstract = "In this paper we present a method to obtain the band offset of semiconductor heterointerfaces from Density Functional Theory together with the nonequilibrium Green's function method. Band alignment and detailed properties of the interface between Cu2ZnSnSe4 and CdS are extracted directly from first principles simulations. The interface is important for photovoltaics applications where in particular the band offsets are important for efficiency. The band bending pose a problem for accurate atomistic simulations of band offsets due to its long range. Here we investigate two different methods for dealing with band bending directly. One involves doping the materials to induce a shorter screening length. The other method is to apply a voltage bias across the interface to correct for the band bending. The calculated band offsets agree well with previous experimental and theoretical studies and, interestingly, the offset is seen to depend on whether or not the interface is under flat-band conditions.",

keywords = "Semiconductor process modeling, Photonic band gap, Doping, Photovoltaic cells, Performance evaluation, Electric potential, Discrete Fourier transforms",

author = "Palsgaard, {Mattias Lau N{\o}hr} and Andrea Crovetto and Tue Gunst and Troels Markussen and Ole Hansen and Kurt Stokbro and Mads Brandbyge",

year = "2016",

doi = "10.1109/SISPAD.2016.7605225",

language = "English",

isbn = "978-1-5090-0819-3",

pages = "377--380",

booktitle = "2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)",

publisher = "IEEE",

address = "United States",

note = "International Conference on Simulation of Semiconductor Processes and Devices 2016, SISPAD 2016 ; Conference date: 06-09-2016 Through 08-09-2016",

url = "http://www.sispad2016.org/",

}

Palsgaard, MLN, Crovetto, A, Gunst, T, Markussen, T, Hansen, O, Stokbro, K & Brandbyge, M 2016, Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics. in 2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, pp. 377-380, International Conference on Simulation of Semiconductor Processes and Devices 2016, Nuremberg, Germany, 06/09/2016. https://doi.org/10.1109/SISPAD.2016.7605225

Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics. / Palsgaard, Mattias Lau Nøhr; Crovetto, Andrea; Gunst, Tue et al.
2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE, 2016. p. 377-380.

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

TY - GEN

T1 - Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics

AU - Palsgaard, Mattias Lau Nøhr

AU - Crovetto, Andrea

AU - Gunst, Tue

AU - Markussen, Troels

AU - Hansen, Ole

AU - Stokbro, Kurt

AU - Brandbyge, Mads

PY - 2016

Y1 - 2016

N2 - In this paper we present a method to obtain the band offset of semiconductor heterointerfaces from Density Functional Theory together with the nonequilibrium Green's function method. Band alignment and detailed properties of the interface between Cu2ZnSnSe4 and CdS are extracted directly from first principles simulations. The interface is important for photovoltaics applications where in particular the band offsets are important for efficiency. The band bending pose a problem for accurate atomistic simulations of band offsets due to its long range. Here we investigate two different methods for dealing with band bending directly. One involves doping the materials to induce a shorter screening length. The other method is to apply a voltage bias across the interface to correct for the band bending. The calculated band offsets agree well with previous experimental and theoretical studies and, interestingly, the offset is seen to depend on whether or not the interface is under flat-band conditions.

AB - In this paper we present a method to obtain the band offset of semiconductor heterointerfaces from Density Functional Theory together with the nonequilibrium Green's function method. Band alignment and detailed properties of the interface between Cu2ZnSnSe4 and CdS are extracted directly from first principles simulations. The interface is important for photovoltaics applications where in particular the band offsets are important for efficiency. The band bending pose a problem for accurate atomistic simulations of band offsets due to its long range. Here we investigate two different methods for dealing with band bending directly. One involves doping the materials to induce a shorter screening length. The other method is to apply a voltage bias across the interface to correct for the band bending. The calculated band offsets agree well with previous experimental and theoretical studies and, interestingly, the offset is seen to depend on whether or not the interface is under flat-band conditions.

KW - Semiconductor process modeling

KW - Photonic band gap

KW - Doping

KW - Photovoltaic cells

KW - Performance evaluation

KW - Electric potential

KW - Discrete Fourier transforms

U2 - 10.1109/SISPAD.2016.7605225

DO - 10.1109/SISPAD.2016.7605225

M3 - Article in proceedings

SN - 978-1-5090-0819-3

SP - 377

EP - 380

BT - 2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

PB - IEEE

T2 - International Conference on Simulation of Semiconductor Processes and Devices 2016

Y2 - 6 September 2016 through 8 September 2016

ER -

Palsgaard MLN, Crovetto A, Gunst T, Markussen T, Hansen O, Stokbro K et al. Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics. In 2016 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). IEEE. 2016. p. 377-380 doi: 10.1109/SISPAD.2016.7605225

Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaics

Abstract

Conference

Keywords

UN SDGs

Access to Document

OpenUrl availability

Fingerprint

Cite this