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中国物理学会期刊

应变和电场对Ga2SeTe/In2Se3异质结电子结构和光学性质的影响

Effect of strain and electric field on electronic structure and optical properties of Ga2SeTe/In2Se3 heterojunction

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  • 异质结构的构筑与堆垛是新型二维材料物性调控及应用的有效策略. 基于密度泛函理论的第一性原理计算, 本文研究了4种不同堆叠构型的新型二维Janus Ga2SeTe/In2Se3范德瓦耳斯异质结的电子结构和光学性质. 4种异质结构型均为II型能带结构的间接带隙半导体, 光致电子的供体和受体材料由二维In2Se3的极化方向决定. 光吸收度在可见光区域高达25%, 有利于太阳可见光的有效利用. 双轴应变可诱导直接-间接带隙转变, 外加电场能有效调控异质结构带隙, 使AA2叠加构型的带隙从0.195 eV单调增大到0.714 eV, AB2叠加构型的带隙从0.859 eV单调减小到0.058 eV, 两种调控作用下异质结的能带始终保持II型结构. 压缩应变作用下的异质结在波长较短的可见光区域表现出更优异的光吸收能力. 这些研究结果揭示了Janus Ga2SeTe/In2Se3范德瓦耳斯异质结电子结构的调控机理, 为新型光电器件的设计提供理论指导.

     

    Stacking two-dimensional materials into heterogeneous structures is an effective strategy to regulate their physical properties and enrich their applications in modern nanoelectronics. The electronic structure and optical properties of a new two-dimensional Janus Ga2SeTe/In2Se3 heterojunction with four stacked configurations are investigated by first principles calculations. The heterojunction of the four configurations is an indirect band-gap semiconductor with a type-II band structure, and the photoelectron donor and acceptor materials are determined by the polarization direction of two-dimensional In2Se3. The light absorption rises to 25% in the visible region, which is conducive to the effective utilization of the solar visible light. The biaxial strain can induce direct-indirect bandgap transition, and the applied electric field can effectively regulate the bandgap of heterogeneous structure. The bandgap of AA2 configuration increases monotonically from 0.195 eV to 0.714 eV, but that of AB2 configuration decreases monotonically from 0.859 eV to 0.058 eV. The band of the heterojunction always maintains the type-II structure under the two kinds of configurations. The heterojunctions under compressive strain show better light absorption capability in the visible region with shorter wavelength. These results reveal the regulatory mechanism of the Janus Ga2SeTe/In2Se3 van der Waals heterojunction electronic structure and provide theoretical guidance in designing novel optoelectronic devices.

     

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