AlxC monolayer sheets: Two-dimensional networks with planar tetracoordinate carbon and potential applications as donor materials in solar cell

Jun Dai; Xiaojun Wu; Jinlong Yang; Xiao Cheng Zeng

doi:10.1021/jz500674e

Al_xC monolayer sheets: Two-dimensional networks with planar tetracoordinate carbon and potential applications as donor materials in solar cell

Jun Dai, Xiaojun Wu, Jinlong Yang, Xiao Cheng Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

103 Citations (Scopus)

Abstract

We perform a global search of the most stable structures of 2D stoichiometric Al_xC (x = 1/3, 1, 2, and 3) monolayer sheets. In the most stable 2D planar AlC network, every carbon atom is tetracoordinated. In addition to the structure of AlC, structures of the most stable Al₂C and Al₃C monolayer sheets are also predicted for the first time. AlC and Al₂C monolayers are semiconducting, while Al₃C monolayer is metallic. In particular, Al₂C monolayer possesses a bandgap of 1.05 eV (based on HSE06 calculation), a value suitable for photovoltaic applications. Moreover, three Al₂C/WSe₂, Al₂C/MoTe₂, and AlC/ZnO van der Waals heterobilayers are investigated, and their power conversion efficiencies are estimated to be in the range of 12-18%. The near-perfect match in lattice constants between the Al₂C monolayer and PdO (100) surface suggests strong likelihood of experimental realization of the Al₂C monolayer on the PdO (100) substrate. © 2014 American Chemical Society.

Original language	English
Pages (from-to)	2058-2065
Journal	Journal of Physical Chemistry Letters
Volume	5
Issue number	12
DOIs	https://doi.org/10.1021/jz500674e
Publication status	Published - 19 Jun 2014
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

global structure search
particle-swarm optimization (PSO) algorithm
solar cell absorber
two-dimensional aluminum-carbon compounds

UN SDGs

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

Access Output

10.1021/jz500674e

Other Access Options

Check CityUHK Library

Permanent Link

Right click to copy link

Cite this

@article{24ba25f9b88b4040bf034440dd6268c2,

title = "AlxC monolayer sheets: Two-dimensional networks with planar tetracoordinate carbon and potential applications as donor materials in solar cell",

abstract = "We perform a global search of the most stable structures of 2D stoichiometric AlxC (x = 1/3, 1, 2, and 3) monolayer sheets. In the most stable 2D planar AlC network, every carbon atom is tetracoordinated. In addition to the structure of AlC, structures of the most stable Al2C and Al3C monolayer sheets are also predicted for the first time. AlC and Al2C monolayers are semiconducting, while Al3C monolayer is metallic. In particular, Al2C monolayer possesses a bandgap of 1.05 eV (based on HSE06 calculation), a value suitable for photovoltaic applications. Moreover, three Al2C/WSe2, Al2C/MoTe2, and AlC/ZnO van der Waals heterobilayers are investigated, and their power conversion efficiencies are estimated to be in the range of 12-18%. The near-perfect match in lattice constants between the Al2C monolayer and PdO (100) surface suggests strong likelihood of experimental realization of the Al2C monolayer on the PdO (100) substrate. {\textcopyright} 2014 American Chemical Society.",

keywords = "global structure search, particle-swarm optimization (PSO) algorithm, solar cell absorber, two-dimensional aluminum-carbon compounds",

author = "Jun Dai and Xiaojun Wu and Jinlong Yang and Zeng, {Xiao Cheng}",

note = "Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].",

year = "2014",

month = jun,

day = "19",

doi = "10.1021/jz500674e",

language = "English",

volume = "5",

pages = "2058--2065",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

number = "12",

}

Al_xC monolayer sheets: Two-dimensional networks with planar tetracoordinate carbon and potential applications as donor materials in solar cell. / Dai, Jun; Wu, Xiaojun; Yang, Jinlong et al.
In: Journal of Physical Chemistry Letters, Vol. 5, No. 12, 19.06.2014, p. 2058-2065.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

TY - JOUR

T1 - AlxC monolayer sheets

T2 - Two-dimensional networks with planar tetracoordinate carbon and potential applications as donor materials in solar cell

AU - Dai, Jun

AU - Wu, Xiaojun

AU - Yang, Jinlong

AU - Zeng, Xiao Cheng

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2014/6/19

Y1 - 2014/6/19

N2 - We perform a global search of the most stable structures of 2D stoichiometric AlxC (x = 1/3, 1, 2, and 3) monolayer sheets. In the most stable 2D planar AlC network, every carbon atom is tetracoordinated. In addition to the structure of AlC, structures of the most stable Al2C and Al3C monolayer sheets are also predicted for the first time. AlC and Al2C monolayers are semiconducting, while Al3C monolayer is metallic. In particular, Al2C monolayer possesses a bandgap of 1.05 eV (based on HSE06 calculation), a value suitable for photovoltaic applications. Moreover, three Al2C/WSe2, Al2C/MoTe2, and AlC/ZnO van der Waals heterobilayers are investigated, and their power conversion efficiencies are estimated to be in the range of 12-18%. The near-perfect match in lattice constants between the Al2C monolayer and PdO (100) surface suggests strong likelihood of experimental realization of the Al2C monolayer on the PdO (100) substrate. © 2014 American Chemical Society.

AB - We perform a global search of the most stable structures of 2D stoichiometric AlxC (x = 1/3, 1, 2, and 3) monolayer sheets. In the most stable 2D planar AlC network, every carbon atom is tetracoordinated. In addition to the structure of AlC, structures of the most stable Al2C and Al3C monolayer sheets are also predicted for the first time. AlC and Al2C monolayers are semiconducting, while Al3C monolayer is metallic. In particular, Al2C monolayer possesses a bandgap of 1.05 eV (based on HSE06 calculation), a value suitable for photovoltaic applications. Moreover, three Al2C/WSe2, Al2C/MoTe2, and AlC/ZnO van der Waals heterobilayers are investigated, and their power conversion efficiencies are estimated to be in the range of 12-18%. The near-perfect match in lattice constants between the Al2C monolayer and PdO (100) surface suggests strong likelihood of experimental realization of the Al2C monolayer on the PdO (100) substrate. © 2014 American Chemical Society.

KW - global structure search

KW - particle-swarm optimization (PSO) algorithm

KW - solar cell absorber

KW - two-dimensional aluminum-carbon compounds

UR - http://www.scopus.com/inward/record.url?scp=84903187848&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84903187848&origin=recordpage

U2 - 10.1021/jz500674e

DO - 10.1021/jz500674e

M3 - RGC 21 - Publication in refereed journal

SN - 1948-7185

VL - 5

SP - 2058

EP - 2065

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

IS - 12

ER -