Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/563503
MetadataShow full item record
AbstractFirst-principles calculations are performed to explore the geometry, bonding, and electronic structures of six ultrathin photovoltaic heterostructures consisting of pristine and B- or N-doped fullerenes and MoS2 or WS2 monolayers. The fullerenes prefer to be attached with a hexagon parallel to the monolayer, where B and N favor proximity to the monolayer. The main electronic properties of the subsystems stay intact, suggesting weak interfacial interaction. Both the C60/MoS 2 and C60/WS2 systems show type-II band alignments. However, the built-in potential in the former case is too small to effectively drive electron-hole separation across the interface, whereas the latter system is predicted to show good photovoltaic performance. Unfortunately, B and N doping destroys the type-II band alignment on MoS2 and preserves it only in one spin channel on WS2, which is unsuitable for excitonic solar cells. Our results suggest that the C60/WS 2 system is highly promising for excitonic solar cells. © 2014 American Chemical Society.
SponsorsThis work was supported by a KAUST CRG grant, and computational resources were provided by KAUST HPC.
PublisherAmerican Chemical Society (ACS)
- Non-covalent functionalization of WS2 monolayer with small fullerenes: tuning electronic properties and photoactivity.
- Authors: Luo CY, Huang WQ, Hu W, Peng P, Huang GF
- Issue date: 2016 Sep 14
- Seed Crystal Homogeneity Controls Lateral and Vertical Heteroepitaxy of Monolayer MoS2 and WS2.
- Authors: Yoo Y, Degregorio ZP, Johns JE
- Issue date: 2015 Nov 18
- Electronic Properties of MoS2-WS2 Heterostructures Synthesized with Two-Step Lateral Epitaxial Strategy.
- Authors: Chen K, Wan X, Wen J, Xie W, Kang Z, Zeng X, Chen H, Xu JB
- Issue date: 2015 Oct 27
- Symmetry-Controlled Reversible Photovoltaic Current Flow in Ultrathin All 2D Vertically Stacked Graphene/MoS<sub>2</sub>/WS<sub>2</sub>/Graphene Devices.
- Authors: Zhou Y, Xu W, Sheng Y, Huang H, Zhang Q, Hou L, Shautsova V, Warner JH
- Issue date: 2019 Jan 16
- Vertical and in-plane heterostructures from WS2/MoS2 monolayers.
- Authors: Gong Y, Lin J, Wang X, Shi G, Lei S, Lin Z, Zou X, Ye G, Vajtai R, Yakobson BI, Terrones H, Terrones M, Tay BK, Lou J, Pantelides ST, Liu Z, Zhou W, Ajayan PM
- Issue date: 2014 Dec