Structural, electronic, and optical-absorption properties of 2D Si thin films

Nicholas Saunders; Soubantika Palchoudhury; Jacek Jakowski; Jingsong Huang

doi:10.1557/s43579-024-00657-x

Structural, electronic, and optical-absorption properties of 2D Si thin films

Nicholas Saunders, Soubantika Palchoudhury, Jacek Jakowski, Jingsong Huang

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

Abstract

Recent experimental studies highlighted the potential of thin-film crystalline silicon (Si) for high-efficiency solar cells. Using density functional theory, we investigated 2D Si thin films across various orientations, thicknesses, and surface structures to elucidate their structure–property relationships. Through surface-energy calculations and Wulff construction, we determined the crystal habit of Si, which aligns with available experimental observations. Electronic-structure calculations underscored the critical role of valence saturation on surfaces in enabling semiconducting behavior in Si thin films, essential for optical applications. From optical-absorption calculations, we identified the surface index exhibiting the highest absorption coefficients for thin films Si solar cell applications.

Original language	English
Article number	011002
Pages (from-to)	1273-1280
Number of pages	8
Journal	MRS Communications
Volume	14
Issue number	6
DOIs	https://doi.org/10.1557/s43579-024-00657-x
State	Published - Dec 2024

Funding

This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists (WDTS) under the Science Undergraduate Laboratory Internships program. Computational studies were conducted at the Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy, Office of Science User Facility at Oak Ridge National Laboratory. This research used resources of the Compute and Data Environment for Science (CADES) at ORNL, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for the United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Keywords

Absorption
Crystalline
Si
Simulation
Thin film

UN SDGs

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

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10.1557/s43579-024-00657-x

Cite this

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abstract = "Recent experimental studies highlighted the potential of thin-film crystalline silicon (Si) for high-efficiency solar cells. Using density functional theory, we investigated 2D Si thin films across various orientations, thicknesses, and surface structures to elucidate their structure–property relationships. Through surface-energy calculations and Wulff construction, we determined the crystal habit of Si, which aligns with available experimental observations. Electronic-structure calculations underscored the critical role of valence saturation on surfaces in enabling semiconducting behavior in Si thin films, essential for optical applications. From optical-absorption calculations, we identified the surface index exhibiting the highest absorption coefficients for thin films Si solar cell applications.",

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N1 - Publisher Copyright: © The Author(s) 2024.

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AB - Recent experimental studies highlighted the potential of thin-film crystalline silicon (Si) for high-efficiency solar cells. Using density functional theory, we investigated 2D Si thin films across various orientations, thicknesses, and surface structures to elucidate their structure–property relationships. Through surface-energy calculations and Wulff construction, we determined the crystal habit of Si, which aligns with available experimental observations. Electronic-structure calculations underscored the critical role of valence saturation on surfaces in enabling semiconducting behavior in Si thin films, essential for optical applications. From optical-absorption calculations, we identified the surface index exhibiting the highest absorption coefficients for thin films Si solar cell applications.

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Structural, electronic, and optical-absorption properties of 2D Si thin films

Abstract

Funding

Keywords

UN SDGs

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