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Band valley flattening and exciton appearance/disappearance under isotropic strain in monolayer WS2

Tran Faculty of Physics, Hanoi Pedagogical University 2, Hanoi, Viet Nam|
Van An (6603847411) | Viet Bac Thi (57217487980); Dinh Hoa Binh University, Hanoi, Viet Nam| Van Thanh (57993617400); Phung Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Osaka, Suita, 565-0871, Japan| Thi Theu (57993131400); Ngo Department of Application and Development of Technology, Vietnam Academy of Science and Technology, Hanoi, Viet Nam| Thi Nhan (57202454438); Luong Institute of Sustainability Science, VNU Vietnam Japan University, Hanoi, Viet Nam| Quang Huy (57993296500); Tran Faculty of Fundamental Sciences, Hanoi University of Industry, Hanoi, Viet Nam|

European Physical Journal Plus Số 12, năm 2022 (Tập 137, trang -)

ISSN: 21905444

ISSN: 21905444

DOI: 10.1140/epjp/s13360-022-03537-2

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Tóm tắt tiếng anh
Mechanism of exciton appearance and disappearance under isotropic strain in monolayer WS2 is investigated using the non-local van der Waals density functionals theory with taking into account the spin–orbit coupling (SOC). The essential effects such as vertical shift (the shift in the binding energy scale) of the d and p partial orbitals of the W and S atoms, respectively, and the flattening of band valleys caused by strain are explored. The exciton appearance and disappearance in the isotropic strained WS2 are discussed. Thanks to the spin splitting by SOC effect, light and dark excitons are visually shown. Under strain, the flattening of the band valleys may lead to the disappearance of excitons, causing the direct-to-indirect transition of the band gap. Furthermore, the vertical shift of electron orbitals at band edges can result in a notable reduction in the band gap. These findings can open a possible path to manipulate excitons using strain scheme. © 2022, The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature.

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