Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

Abstract

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

“…Furthermore, such charge transfer also can induce a potential drop (Δ V ) across the PtS 2 /MoTe 2 vdW heterostructure interface, explained by Figure 5 . From the PtS 2 layer to the MoTe 2 layer, the potential decreases by 4.672 eV, which is higher than that in arsenene/GaS (4.215 eV) ( Li et al, 2021 ), AlN/Zr 2 CO 2 (0.663 eV) ( Ren et al, 2021c ), and Hf 2 CO 2 /GaN (3.752 eV) ( Ren et al, 2021d ) heterostructures. It is worth noting that the potential drop also can provide decent assistance in the process of the separation of photogenerated charges ( Wang et al, 2018b ).…”

“…Therefore, the investigations of nanostructured heterostructures are conducted such as boron nitride/cadmium sulfide ( Wang et al, 2020c ), CdO/arsenene ( Ren et al, 2021b ), ZnO/GeC ( Wang et al, 2020d ), transition metal dichalcogenides (TMDs)/BP ( Ren et al, 2019 ), etc. Besides, type-I heterostructures also show considerable optical performances as photocatalysts ( Ren et al, 2021c , 2021d ; Zhu et al, 2021 ). Recently, TMD materials are widely studied because of their intriguing electronic ( Shen et al, 2022 ), thermal ( Ren et al, 2022 ), and optical ( Luo et al, 2019 ) properties.…”

Effect of the sulfur termination on the properties of Hf2CO2MXene

“…Low dimensional carbides and nitrides, known as MXenes, have generated great expectations since their synthesis a bit over a decade ago. [1][2][3][4][5] MXenes have shown extraordinary electronic, optical, and mechanical properties, leading to applications covering energy storage, 6 catalysis, 7,8 biomedical, 9 and electronic applications, to name a few. 10,11 Not surprisingly, this broad landscape of applications is directly connected with the atomic composition of MXenes.…”

First-Principles Calculations of Two-Dimensional CdO/HfS2 Van der Waals Heterostructure: Direct Z-Scheme Photocatalytic Water Splitting

“…The charge density amount is investigated by Bader-charge analysis ( Tang et al, 2009 ; Sanville et al, 2007 ) as 0.017 electrons. Besides, the potential drop (Δ V ) of the CdO/HfS 2 vdW heterostructure is also obtained in Figure 4B by 5.23 eV, which is larger than that of AlN/Zr 2 CO 2 (0.66 eV) ( Ren et al, 2021c ) and Hf 2 CO 2 /GaN (3.75 eV) ( Ren et al, 2021d ). It is worth noting that this potential drop is also beneficial in promoting the separation of photogenerated charges ( Wang et al, 2018 ).…”