Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

Liu, Hongxia; Tang, Fuling; Han, Xue; Feng, Ying

doi:10.1016/j.apsusc.2015.05.156

Cited by 10 publications

(1 citation statement)

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“…So far, we have performed studies on the CIS solar cells interface: the bond characteristics, electronic structure and interfacial energetic of the Mo (110)/MoSe 2 (100) interface, [20] and also for the WZ-CIS (100)/MoS 2 (−100) interface [21] by the first principles calculations. In this work, we theoretically study the properties of bulk WZ-CIS, bulk WZ-CdS, their surfaces and interfaces.…”

Section: Introductionmentioning

confidence: 99%

Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

et al. 2016

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Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are −0.481 J/m 2 (bi-layer terminated interface) and −0.677 J/m 2 (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.

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Section: Introductionmentioning

confidence: 99%

Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

et al. 2016

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Activating Basal Planes and S‐Terminated Edges of MoS₂ toward More Efficient Hydrogen Evolution

Huang

Leng

Xiao

et al. 2016

Adv Funct Materials

142

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Molybdenum disulfide (MoS2) has been considered as a promising alternative to platinum (Pt)‐based catalyst for hydrogen evolution reaction (HER) due to its low cost and high catalytic activity. However, stable 2H phase of MoS2 (2H‐MoS2) exhibits low catalytic activity in HER due to the inert basal plane and S‐edge. Thus, to exploit the basal plane and S‐edge for additional electrocatalytic activity, a facile strategy is developed to prepare P‐doped 2H‐MoS2 film on conductive substrate via low‐temperature heat treatment. Due to the inherent difficulty of P‐doping into MoS2 crystal structure, oxygen (O)‐doping is utilized to aid the P‐doping process, as supported by the first‐principles calculations. Interestingly, P‐doping could dramatically reduce Mo valence charge, which results in the functionalization of the inert MoS2 basal plane and S‐edge. In agreement with simulation results, P‐doped 2H‐MoS2 electrode exhibits enhanced catalytic performance in H2 generation with low onset potential (130 mV) and small Tafel slope of 49 mV dec−1. The enhanced catalytic performance arises from the synergistic effect of the activated basal plane, S‐edge, and Mo‐edge sites, leading to favorable hydrogen adsorption energies. Most importantly, improved cyclic stability is achieved, which reveals chemically inert properties of P‐doped 2H‐MoS2 in acidic electrolyte.

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First-Principles Calculations for the Interfaces of Perovskite Solar Cells

Tian

Han

et al. 2021

Advances in Sustainable Energy

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Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

Cited by 10 publications

References 37 publications

Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

Activating Basal Planes and S‐Terminated Edges of MoS₂ toward More Efficient Hydrogen Evolution

First-Principles Calculations for the Interfaces of Perovskite Solar Cells

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Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

Cited by 10 publications

References 37 publications

Lattice structures and electronic properties of WZ-CuInS 2 /WZ-CdS interface from first-principles calculations

Lattice structures and electronic properties of WZ-CuInS 2 /WZ-CdS interface from first-principles calculations

Activating Basal Planes and S‐Terminated Edges of MoS2 toward More Efficient Hydrogen Evolution

First-Principles Calculations for the Interfaces of Perovskite Solar Cells

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Product

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Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

Lattice structures and electronic properties of WZ-CuInS ₂ /WZ-CdS interface from first-principles calculations

Activating Basal Planes and S‐Terminated Edges of MoS₂ toward More Efficient Hydrogen Evolution