First-Principles Calculations of Heteroanionic Monochalcogenide Alloy Nanosheets with Direction-dependent Properties for Anisotropic Optoelectronics

Su Hyun Yoo; Youngeun Na; Woohyun Hwang; Woosun Jang; Aloysius Soon

doi:10.1021/acsanm.1c00821

First-Principles Calculations of Heteroanionic Monochalcogenide Alloy Nanosheets with Direction-dependent Properties for Anisotropic Optoelectronics

Su Hyun Yoo, Youngeun Na, Woohyun Hwang, Woosun Jang, Aloysius Soon

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

3 Citations (Scopus)

Abstract

Exploring beyond monoelemental and binary two-dimensional (2D) nanomaterials is an important step to further engineer and functionalize well-known 2D nanomaterials for the next-generation technologies. In this work, using state-of-the-art first-principles electronic structure calculations and statistical sampling of structural configurations, we examine the influence of anionic exchange in two monolayer group IV (namely, Ge- and Sn-based) monochalcogenides. Using chemical bonding analysis, we demonstrate the link between anisotropic lattice properties and band structure-derived characteristics. We also show how this structural anisotropy and iono-covalency chemical bonding may both strongly influence the direction-dependent optical responses and have a milder effect on direction-dependent thermoelectric power factor in these monolayer group IV alloys. This allows one to consider the linear Vegard's relation for anionic engineering of monolayer group IV alloys and further explore strong (and weak) anisotropy in their direction-dependent material properties.

Original language	English
Pages (from-to)	5912-5920
Number of pages	9
Journal	ACS Applied Nano Materials
Volume	4
Issue number	6
DOIs	https://doi.org/10.1021/acsanm.1c00821
Publication status	Published - 2021 Jun 25

Bibliographical note

Funding Information:
The authors gratefully acknowledge support from the National Research Foundation (NRF) of Korea funded by the Ministry of Science and ICT under the Creative Materials Discovery Program (NRF grant no. 2018M3D1A1058536) and additional support from Yonsei Future-Leading Research Initiative (Challenging Research Program) (Y2019-22-0099). Computational resources are provided by the Korean Institute of Science and Technology Information (KISTI) supercomputing center through the strategic support program for supercomputing application research (KSC-2019-CRE-0174).

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Materials Science(all)

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10.1021/acsanm.1c00821

Cite this

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title = "First-Principles Calculations of Heteroanionic Monochalcogenide Alloy Nanosheets with Direction-dependent Properties for Anisotropic Optoelectronics",

abstract = "Exploring beyond monoelemental and binary two-dimensional (2D) nanomaterials is an important step to further engineer and functionalize well-known 2D nanomaterials for the next-generation technologies. In this work, using state-of-the-art first-principles electronic structure calculations and statistical sampling of structural configurations, we examine the influence of anionic exchange in two monolayer group IV (namely, Ge- and Sn-based) monochalcogenides. Using chemical bonding analysis, we demonstrate the link between anisotropic lattice properties and band structure-derived characteristics. We also show how this structural anisotropy and iono-covalency chemical bonding may both strongly influence the direction-dependent optical responses and have a milder effect on direction-dependent thermoelectric power factor in these monolayer group IV alloys. This allows one to consider the linear Vegard's relation for anionic engineering of monolayer group IV alloys and further explore strong (and weak) anisotropy in their direction-dependent material properties.",

author = "Yoo, {Su Hyun} and Youngeun Na and Woohyun Hwang and Woosun Jang and Aloysius Soon",

note = "Funding Information: The authors gratefully acknowledge support from the National Research Foundation (NRF) of Korea funded by the Ministry of Science and ICT under the Creative Materials Discovery Program (NRF grant no. 2018M3D1A1058536) and additional support from Yonsei Future-Leading Research Initiative (Challenging Research Program) (Y2019-22-0099). Computational resources are provided by the Korean Institute of Science and Technology Information (KISTI) supercomputing center through the strategic support program for supercomputing application research (KSC-2019-CRE-0174). Publisher Copyright: {\textcopyright} ",

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AU - Hwang, Woohyun

AU - Jang, Woosun

AU - Soon, Aloysius

N1 - Funding Information: The authors gratefully acknowledge support from the National Research Foundation (NRF) of Korea funded by the Ministry of Science and ICT under the Creative Materials Discovery Program (NRF grant no. 2018M3D1A1058536) and additional support from Yonsei Future-Leading Research Initiative (Challenging Research Program) (Y2019-22-0099). Computational resources are provided by the Korean Institute of Science and Technology Information (KISTI) supercomputing center through the strategic support program for supercomputing application research (KSC-2019-CRE-0174). Publisher Copyright: ©

PY - 2021/6/25

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N2 - Exploring beyond monoelemental and binary two-dimensional (2D) nanomaterials is an important step to further engineer and functionalize well-known 2D nanomaterials for the next-generation technologies. In this work, using state-of-the-art first-principles electronic structure calculations and statistical sampling of structural configurations, we examine the influence of anionic exchange in two monolayer group IV (namely, Ge- and Sn-based) monochalcogenides. Using chemical bonding analysis, we demonstrate the link between anisotropic lattice properties and band structure-derived characteristics. We also show how this structural anisotropy and iono-covalency chemical bonding may both strongly influence the direction-dependent optical responses and have a milder effect on direction-dependent thermoelectric power factor in these monolayer group IV alloys. This allows one to consider the linear Vegard's relation for anionic engineering of monolayer group IV alloys and further explore strong (and weak) anisotropy in their direction-dependent material properties.

AB - Exploring beyond monoelemental and binary two-dimensional (2D) nanomaterials is an important step to further engineer and functionalize well-known 2D nanomaterials for the next-generation technologies. In this work, using state-of-the-art first-principles electronic structure calculations and statistical sampling of structural configurations, we examine the influence of anionic exchange in two monolayer group IV (namely, Ge- and Sn-based) monochalcogenides. Using chemical bonding analysis, we demonstrate the link between anisotropic lattice properties and band structure-derived characteristics. We also show how this structural anisotropy and iono-covalency chemical bonding may both strongly influence the direction-dependent optical responses and have a milder effect on direction-dependent thermoelectric power factor in these monolayer group IV alloys. This allows one to consider the linear Vegard's relation for anionic engineering of monolayer group IV alloys and further explore strong (and weak) anisotropy in their direction-dependent material properties.

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First-Principles Calculations of Heteroanionic Monochalcogenide Alloy Nanosheets with Direction-dependent Properties for Anisotropic Optoelectronics

Abstract

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