Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Wei Zhang; Changchun Chai; Qingyang Fan; Minglei Sun; Yanxing Song; Yintang Yang; Udo Schwingenschlögl

doi:10.1021/acsami.0c23017

Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Wei Zhang, Changchun Chai, Qingyang Fan, Minglei Sun, Yanxing Song, Yintang Yang, Udo Schwingenschlögl

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

17 Scopus citations

Abstract

Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.

Original language	English (US)
Journal	ACS Applied Materials & Interfaces
DOIs	https://doi.org/10.1021/acsami.0c23017
State	Published - Mar 19 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-03-22
Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (Nos. 61974116 and 61804120), the China Postdoctoral Science Foundation (Nos. 2019TQ0243 and 2019M663646), and the Key Scientific Research Project of Education Department of Shaanxi-Key Laboratory Project (No. 20JS066). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We acknowledge Xidian University and KAUST for computational resources and support.

ASJC Scopus subject areas

General Materials Science

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

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10.1021/acsami.0c23017

https://repository.kaust.edu.sa/bitstream/10754/668149/1/acsami.0c23017.pdf

Cite this

@article{376fb5346920439b8d12fbc16266978e,

title = "Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility",

abstract = "Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.",

author = "Wei Zhang and Changchun Chai and Qingyang Fan and Minglei Sun and Yanxing Song and Yintang Yang and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2021-03-22 Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (Nos. 61974116 and 61804120), the China Postdoctoral Science Foundation (Nos. 2019TQ0243 and 2019M663646), and the Key Scientific Research Project of Education Department of Shaanxi-Key Laboratory Project (No. 20JS066). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We acknowledge Xidian University and KAUST for computational resources and support.",

year = "2021",

month = mar,

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doi = "10.1021/acsami.0c23017",

language = "English (US)",

journal = "ACS Applied Materials & Interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

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T1 - Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

AU - Zhang, Wei

AU - Chai, Changchun

AU - Fan, Qingyang

AU - Sun, Minglei

AU - Song, Yanxing

AU - Yang, Yintang

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2021-03-22 Acknowledgements: The authors acknowledge generous financial support from the National Natural Science Foundation of China (Nos. 61974116 and 61804120), the China Postdoctoral Science Foundation (Nos. 2019TQ0243 and 2019M663646), and the Key Scientific Research Project of Education Department of Shaanxi-Key Laboratory Project (No. 20JS066). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We acknowledge Xidian University and KAUST for computational resources and support.

PY - 2021/3/19

Y1 - 2021/3/19

N2 - Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.

AB - Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.

UR - http://hdl.handle.net/10754/668149

UR - https://pubs.acs.org/doi/10.1021/acsami.0c23017

U2 - 10.1021/acsami.0c23017

DO - 10.1021/acsami.0c23017

M3 - Article

C2 - 33736432

SN - 1944-8244

JO - ACS Applied Materials & Interfaces

JF - ACS Applied Materials & Interfaces

ER -

Two-Dimensional Tetrahex-GeC2: A Material with Tunable Electronic and Optical Properties Combined with Ultrahigh Carrier Mobility

Abstract

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