First Principles Predictions of SnO2/CdTe and SnO2/CdCl2/CdTe Interface Structures

Stephan Lany; Abhishek Sharan

doi:10.1109/PVSC43889.2021.9518834

First Principles Predictions of SnO2/CdTe and SnO2/CdCl2/CdTe Interface Structures

Stephan Lany, Abhishek Sharan

Materials Science

National Renewable Energy Laboratory

Research output: Contribution to conference › Paper › peer-review

3 Scopus Citations

Abstract

Interfaces become increasingly the limiting factor of solar cell efficiency, raising the interest in computational models. However, explicit atomic structure models from microscopy are rare, and hypothetical assumptions about the atomic structure become ambiguous for incoherent or highly lattice mismatched interfaces. Adopting a bulk crystal structure prediction algorithm to interfacial systems enables explicit structure models for the bare and CdCl2 treated SnO2/CdTe interface.

Original language	American English
Pages	1464-1465
Number of pages	2
DOIs	https://doi.org/10.1109/PVSC43889.2021.9518834 https://doi.org/10.1109/PVSC43889.2021.9518834
State	Published - 20 Jun 2021
Event	48th IEEE Photovoltaic Specialists Conference, PVSC 2021 - Fort Lauderdale, United States Duration: 20 Jun 2021 → 25 Jun 2021

Conference

Conference	48th IEEE Photovoltaic Specialists Conference, PVSC 2021
Country/Territory	United States
City	Fort Lauderdale
Period	20/06/21 → 25/06/21

Bibliographical note

Publisher Copyright:
© 2021 IEEE.

NREL Publication Number

NREL/CP-5K00-78986

Keywords

CdTe
first principles calculations
Interfaces
structure prediction

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AU - Lany, Stephan

AU - Sharan, Abhishek

PY - 2021/6/20

Y1 - 2021/6/20

N2 - Interfaces become increasingly the limiting factor of solar cell efficiency, raising the interest in computational models. However, explicit atomic structure models from microscopy are rare, and hypothetical assumptions about the atomic structure become ambiguous for incoherent or highly lattice mismatched interfaces. Adopting a bulk crystal structure prediction algorithm to interfacial systems enables explicit structure models for the bare and CdCl2 treated SnO2/CdTe interface.

AB - Interfaces become increasingly the limiting factor of solar cell efficiency, raising the interest in computational models. However, explicit atomic structure models from microscopy are rare, and hypothetical assumptions about the atomic structure become ambiguous for incoherent or highly lattice mismatched interfaces. Adopting a bulk crystal structure prediction algorithm to interfacial systems enables explicit structure models for the bare and CdCl2 treated SnO2/CdTe interface.

KW - CdTe

KW - first principles calculations

KW - Interfaces

KW - structure prediction

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DO - 10.1109/PVSC43889.2021.9518834

M3 - Paper

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T2 - 48th IEEE Photovoltaic Specialists Conference, PVSC 2021

Y2 - 20 June 2021 through 25 June 2021

ER -

First Principles Predictions of SnO2/CdTe and SnO2/CdCl2/CdTe Interface Structures

Abstract

Conference

Bibliographical note

NREL Publication Number

Keywords

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