Energetics and electronic structure of Janus WSSe formation by continuous chalcogen substitutions

IF 1.5 4区 物理与天体物理 Q3 PHYSICS, APPLIED Japanese Journal of Applied Physics Pub Date : 2024-06-11 DOI:10.35848/1347-4065/ad45cf
Yanlin Gao, Mina Maruyama, Susumu Okada
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Abstract

We investigated the energetics and the electronic structure of Janus WSSe when formed by continuous sulfurization and selenization of WSe2 and WS2, respectively, using density functional theory combined with the effective screening medium method. The total energy of WS2−x Se x is sensitive to the stoichiometry. The total energy increases monotonically as the substitutional surface selenization of WS2 increases. The sulfurization of WSe2 causes complex energetics with respect to the number of S atoms involved. Competition between the energy cost of polarization and the energy gain through S–W bond formation produces the compound WS0.445Se1.445, which is a metastable structure that gives the local minimum in the energy landscape. The electronic structures of the partially substituted structures are interpolated smoothly from those of Janus WS2 and WSe2.
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通过连续铬取代形成 Janus WSSe 的能量学和电子结构
我们利用密度泛函理论结合有效筛选介质方法,研究了 WSe2 和 WS2 分别通过连续硫化和硒化形成的 Janus WSSe 的能量和电子结构。WS2-xSex 的总能量对化学计量很敏感。随着 WS2 替代表面硒化程度的增加,总能量也随之单调增加。WSe2 的硫化会导致与 S 原子数量有关的复杂能量。极化的能量成本与通过 S-W 键形成获得的能量之间的竞争产生了化合物 WS0.445-Se1.445,这是一种可变结构,在能量图谱中给出了局部最小值。部分取代结构的电子结构是从 Janus WS2 和 WSe2 的电子结构平滑插值而来的。
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来源期刊
Japanese Journal of Applied Physics
Japanese Journal of Applied Physics 物理-物理:应用
CiteScore
3.00
自引率
26.70%
发文量
818
审稿时长
3.5 months
期刊介绍: The Japanese Journal of Applied Physics (JJAP) is an international journal for the advancement and dissemination of knowledge in all fields of applied physics. JJAP is a sister journal of the Applied Physics Express (APEX) and is published by IOP Publishing Ltd on behalf of the Japan Society of Applied Physics (JSAP). JJAP publishes articles that significantly contribute to the advancements in the applications of physical principles as well as in the understanding of physics in view of particular applications in mind. Subjects covered by JJAP include the following fields: • Semiconductors, dielectrics, and organic materials • Photonics, quantum electronics, optics, and spectroscopy • Spintronics, superconductivity, and strongly correlated materials • Device physics including quantum information processing • Physics-based circuits and systems • Nanoscale science and technology • Crystal growth, surfaces, interfaces, thin films, and bulk materials • Plasmas, applied atomic and molecular physics, and applied nuclear physics • Device processing, fabrication and measurement technologies, and instrumentation • Cross-disciplinary areas such as bioelectronics/photonics, biosensing, environmental/energy technologies, and MEMS
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