Tunable electronic properties of AlAs/WSe2 heterojunctions with Sb/Mo doping under external electric field and biaxial strain

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-09-05 DOI:10.1016/j.jpcs.2025.113164

Luwen Tao, Wenhao Wang, Xing Wei, Yan Zhang, Li Duan, Jibin Fan

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引用次数: 0

Abstract

In this paper, the geometrical arrangement, electronic structure and optical properties of AlAs/WSe₂ heterojunctions as well as Sb/Mo doped AlAs/WSe₂ heterojunctions are investigated on the basis of density-functional theory (DFT). The geometric structures of three heterostructures-A1 (undoped), B1 (Sb-doped), and C1 (Mo-doped)-are optimized to determine their stability. The results reveal that all heterojunctions exhibit reduced bandgaps compared to their constituent monolayers, thereby enhancing photogenerated carrier separation efficiency. In addition, the AlAs/WSe₂ heterostructure demonstrates remarkable band structure tunability under external electric fields or mechanical strain, enabling controllable type-I to type-II band alignment transitions. While the three AlAs/WSe₂ heterostructures exhibit slight variations in light absorption capacity, their absorption coefficients are consistently and significantly higher than those of individual AlAs and WSe₂ monolayers. These findings demonstrate that AlAs/WSe₂ heterostructures exhibit remarkable potential for optoelectronic device applications, particularly in photodetection.

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外加电场和双轴应变下Sb/Mo掺杂AlAs/WSe2异质结的可调电子特性

本文基于密度泛函理论（DFT）研究了AlAs/WSe2异质结以及Sb/Mo掺杂AlAs/WSe2异质结的几何排列、电子结构和光学性质。对a1（未掺杂）、B1（掺杂sb）和C1（掺杂mo）三种异质结构的几何结构进行了优化，以确定它们的稳定性。结果表明，所有异质结都表现出比其组成单层更小的带隙，从而提高了光生载流子分离效率。此外，AlAs/WSe2异质结构在外加电场或机械应变下表现出显著的能带结构可调性，可实现可控的i型到ii型能带对准转变。虽然三种AlAs/WSe2异质结构的光吸收能力略有不同，但它们的吸收系数一致且显著高于单个AlAs和WSe2单层。这些发现表明，AlAs/WSe2异质结构在光电器件应用方面具有显着的潜力，特别是在光探测方面。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.