Study of Two-Dimensional Janus WXY (X≠Y= S, Se, and Te) Trilayer Homostructures for Photovoltaic Applications Using DFT Screening of Different Stacking Patterns.

Abstract

Based on the first-principles density functional theory, Janus WXY (X ≠ Y = S, Se, and Te) trilayer homostructures for different stacking patterns are studied in this work to analyze their appropriateness in fabricating photovoltaic (PV) devices. A total of fifteen trilayer homostructures are proposed, corresponding to the suitable five stacking patterns, such as AAA, AA′A, ABA, AB′A, and A′BA′ for each Janus WXY (X ≠ Y = S, Se, and Te) material. Structural and energetic parameters for all the fifteen structures are evaluated and compared to find energetically stable structures, and dynamic stability is confirmed by phonon dispersion curves. All these configurations being homostructure, lattice mismatch is found to be very low (∼0.05%), unlike heterostructure, making them feasible for optoelectronics and PV applications. WSSe AAA, WSSe AA′A, and WSeTe AA′A are dynamically stable along with negative binding energy and show type-II band alignment, enabling effective spatial carrier separation of photogenerated carriers. The optical properties of dynamically stable WSSe AAA and WSSe AA′A structures are also calculated, and the absorption coefficients at the visible light region are found to be ∼3.5 × 105 cm–1, which is comparable to the perovskite material absorption coefficient. Moreover, we have compared the optical characteristics of dynamically stable WSSe AAA and WSSe AA′A structures with their monolayer structures to realize the significance of stacking trilayer structures. Electrical properties such as mobility and conductivity for dynamically stable WSSe AAA and WSSe AA′A structures are evaluated to suggest them as a probable efficient material in PV technology.