Details

Autor(en) / Beteiligte

• Rehman, Gul
• Khan, S. A
• Amin, B
• Ahmad, Iftikhar
• Gan, Li-Yong
• Maqbool, Muhammad

Titel

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

Ist Teil von

• Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (11), p.283-2839

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2018

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated. MoSe 2 /Zr 2 CO 2 and WSe 2 /Zr 2 CO 2 heterostructures are found to be indirect band gap semiconductors with type-I and type-II band alignment, respectively, while MoSe 2 /Zr 2 CF 2 and WSe 2 /Zr 2 CF 2 are metals. A transition from type-I to type-II band alignment is achieved in MoSe 2 /Zr 2 CO 2 by moderate compressive and tensile strain. Furthermore, absorption spectra are calculated to understand the optical behavior of these systems, whereas red and blue shifts are observed in the positions of the excitonic peaks under tensile and compressive strain in the heterostructures. Photocatalytic studies show that MoSe 2 /Zr 2 CO 2 and WSe 2 /Zr 2 CO 2 heterostructures can oxidize H 2 O/O 2 to O 2 , but unlike their parent monolayers (MoSe 2 , WSe 2 and Zr 2 CO 2 ) these heterostructures fail to reduce H + to H 2 . Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.