The tunable electronic band structure of a AlP3/Cs3Bi2I6Cl3 van der Waals heterostructure induced by an electric field: a first-principles study†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Cheng-sheng Liao, Lin Lang, Qiu-yi Wang, Yu-qing Zhao and Zhuo-liang Yu
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Abstract

Constructing van der Waals heterostructures (vdWHs) has emerged as an attractive strategy to combine and enhance the optoelectronic properties of stacked materials. Herein, by means of first-principles calculations, we investigate the geometric and electronic structures of the AlP3/Cs3Bi2I6Cl3 vdWH as well as its tunable band structure via an external electric field. The AlP3/Cs3Bi2I6Cl3 vdWH is structurally and thermodynamically stable due to the low binding energy and the small energy fluctuation at room temperature. Our band structure calculations demonstrate that the AlP3/Cs3Bi2I6Cl3 vdWH possesses an indirect bandgap and a type-I band alignment with the band edges both dominated by an AlP3 layer. Notably, the band alignment of heterostructures can be flexibly tuned between type-I and type-II by employing an external electric field. Besides, an indirect-to-direct bandgap transition can be observed by increasing the intensity of negative electric field. These results reveal the potential of the AlP3/Cs3Bi2I6Cl3 vdWH as a novel candidate material for the experimental designs of multi-functional devices.

Abstract Image

电场诱导AlP3/Cs3Bi2I6Cl3范德华异质结构的可调谐电子能带结构:第一性原理研究
构建范德华异质结构(vdWHs)已成为结合和增强叠层材料光电特性的一种极具吸引力的策略。在此,我们通过第一性原理计算,研究了 AlP3/Cs3Bi2I6Cl3 vdWH 的几何和电子结构,以及其通过外部电场可调的带状结构。由于 AlP3/Cs3Bi2I6Cl3 vdWH 在室温下具有较低的结合能和较小的能量波动,因此在结构上和热力学上都很稳定。我们的能带结构计算表明,AlP3/Cs3Bi2I6Cl3 vdWH 具有间接带隙和 I 型能带排列,能带边缘均由 AlP3 层主导。值得注意的是,异质结构的带排列可通过外部电场在 I 型和 II 型之间灵活调整。此外,通过增加负电场的强度,还可以观察到间接带隙向直接带隙的转变。这些结果揭示了 AlP3/Cs3Bi2I6Cl3 vdWH 作为一种新型候选材料用于多功能器件实验设计的潜力。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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