TY - JOUR
T1 - Two-Dimensional AuMX2 (M = Al, Ga, In; X = S, Se) Monolayers Featuring Intracrystalline Aurophilic Interactions with Novel Electronic and Optical Properties
AU - Wu, Qisheng
AU - Xu, Wen Wu
AU - Ma, Liang
AU - Wang, Jinlan
AU - Zeng, Xiao Cheng
N1 - Funding Information:
This work is supported by the National Key Research and Development Program of China (No. 2017YFA0204800), Natural Science Funds of China (21525311, 21373045, 21773027), Jiangsu 333 project (BRA2016353), and the Fundamental Research Funds for the Central Universities of China. Q.W. is supported by China Scholarship Council (CSC, 201606090079) and the Scientific Research Foundation of Graduate School of Southeast University (YBJJ1720). W.W.X. is supported by CSC (201604910285) and NSFC (11504396). X.C.Z. is supported by a grant from Nebraska Center for Energy Sciences Research and a fund from Beijing Advanced Innovation Center for Soft Matter Science & Engineering for summer visiting scholar. The computational resources utilized in this research were provided by Shanghai Supercomputer Center, National Supercomputing Center in Tianjin and Shenzhen, NC3 computer facility and Holland Supercomputing Center in University of Nebraska-Lincoln.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/5/16
Y1 - 2018/5/16
N2 - Aurophilicity, known as aurophilic interaction, is a strong attractive van der Waals interaction between cationic gold(I) centers, whose strength is comparable to the hydrogen bond. Here, we show that aurophilicity can serve as an engineering approach to expand the structural dimensionality for nanomaterials design. Specifically, based on a global-structure search method and density functional theory calculations, we predict a series of stable two-dimensional (2D) AuMX2 (M = Al, Ga, In; X = S, Se) structures featuring intracrystalline aurophilic interactions. All the AuMX2 monolayers designed are semiconductors with moderate band gaps, excellent carrier mobilities, and good optical properties. The intriguing chemistry of aurophilicity coupled with novel electronic properties render AuMX2 monolayers a potentially new series of 2D materials that are of fundamental importance in gold chemistry and of technological importance for nanoelectronics.
AB - Aurophilicity, known as aurophilic interaction, is a strong attractive van der Waals interaction between cationic gold(I) centers, whose strength is comparable to the hydrogen bond. Here, we show that aurophilicity can serve as an engineering approach to expand the structural dimensionality for nanomaterials design. Specifically, based on a global-structure search method and density functional theory calculations, we predict a series of stable two-dimensional (2D) AuMX2 (M = Al, Ga, In; X = S, Se) structures featuring intracrystalline aurophilic interactions. All the AuMX2 monolayers designed are semiconductors with moderate band gaps, excellent carrier mobilities, and good optical properties. The intriguing chemistry of aurophilicity coupled with novel electronic properties render AuMX2 monolayers a potentially new series of 2D materials that are of fundamental importance in gold chemistry and of technological importance for nanoelectronics.
KW - aurophilicity
KW - first-principles calculations
KW - global structure search
KW - gold chemistry
KW - two-dimensional materials
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U2 - 10.1021/acsami.8b02820
DO - 10.1021/acsami.8b02820
M3 - Article
C2 - 29687988
AN - SCOPUS:85046451370
SN - 1944-8244
VL - 10
SP - 16739
EP - 16746
JO - ACS Applied Materials and Interfaces
JF - ACS Applied Materials and Interfaces
IS - 19
ER -