AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell.
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.
†Department of Chemistry and Department of Mechanical and Materials Engineering, University of Nebraska-Lincoln, 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.
Jun
J
Dai
‡CAS Key Lab of Materials for Energy Conversion, Department of Materials Science and Engineering and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, 96 JinZhai Road, Hefei, Anhui 230026, China.
Xiaojun
X
Wu
§Department of Chemical Physics and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, 96 JinZhai Road, Hefei, Anhui 230026, China.
Jinlong
J
Yang
†Department of Chemistry and Department of Mechanical and Materials Engineering, University of Nebraska-Lincoln, 536 Hamilton Hall, Lincoln, Nebraska 68588, United States.|§Department of Chemical Physics and Hefei National Lab for Physical Science at Microscale, University of Science and Technology of China, 96 JinZhai Road, Hefei, Anhui 230026, China.
Xiao Cheng
XC
Zeng
global structure search; particle-swarm optimization (PSO) algorithm; solar cell absorber; two-dimensional aluminum−carbon compounds