Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory

Neupane, Santosh; Tang, Hong; Ruzsinszky, Adrienn

doi:10.1103/physrevmaterials.7.124001

Title: Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS₂) nanoribbons: Density functional vs. many body theory

Journal Article · Tue Dec 12 00:00:00 EST 2023 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.7.124001· OSTI ID:2335780

^[1]; Tang, Hong ^[2];

^[2]

Temple Univ., Philadelphia, PA (United States); Alvernia University, Reading, PA (United States)
Temple Univ., Philadelphia, PA (United States); Tulane Univ., New Orleans, LA (United States)

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS₂) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS₂ nanoribbons.

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Research Organization:: Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0021263; AC02-05CH11231

OSTI ID:: 2335780

Journal Information:: Physical Review Materials, Vol. 7, Issue 12; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS2) nanoribbons: Density functional vs. many body theory

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Title: Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS₂) nanoribbons: Density functional vs. many body theory