Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules

Conjugated Molecules ◽

Functional Theory ◽

Electronic Interactions ◽

Organic Interfaces ◽

The Individual ◽

Abstract Hybridization eﬀects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a ﬁrst-principles study based on hybrid density-functional theory including spin-orbit coupling, focusing on eight representative systems formed by two carbon-conjugated molecules-pyrene and perylene-physisorbed on the transition-metal dichalcogenide monolayers (TMDCs) MoS2, MoSe2 WS2, and WSe2. By means of band unfolding techniques, we analyze the band structures of the considered materials, identifying the contributions of the individual constituents as well as the signatures of their hybridization. Based on symmetry and energetic arguments, we derive general conditions for electronic hybridization between conjugated molecules and underlying TMDCs even when the former do not lie planar on the latter, thus providing the key to predict how their mutual arrangement aﬀect their electronic interactions.

Correlated electronic structures of group-V transition metal dichalcogenide monolayers from hybrid density-functional calculations

Superlattices and Microstructures ◽

10.1016/j.spmi.2016.10.063 ◽

2016 ◽

Vol 100 ◽

pp. 997-1005 ◽

Cited By ~ 4

Author(s):

Peng-Ru Huang ◽

Qing-Yuan Chen ◽

Hridis K. Pal ◽

Markus Kindermann ◽

Chao Cao ◽

...

Keyword(s):

Transition Metal ◽

Electronic Structures ◽

Density Functional Calculations ◽

Density Functional ◽

Group V ◽

Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113417 ◽

2021 ◽

pp. 113417

Author(s):

Ravinder Pawar ◽

Akanksha Ashok Sangolkar

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Theory

Visible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applications

RSC Advances ◽

10.1039/d0ra05810f ◽

2020 ◽

Vol 10 (53) ◽

pp. 31730-31739

Author(s):

Ashraf Maniyar ◽

Sudhanshu Choudhary

Keyword(s):

Transition Metal ◽

Solar Energy ◽

Energy Conversion ◽

Density Functional ◽

Visible Region ◽

Solar Energy Conversion ◽

Functional Theory ◽

Black Phosphorene

Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenide (TMD) monolayers of MoS2, MoSe2, MoTe2, WS2, and WSe2 are investigated using density functional theory based simulations.

The investigation of transition metal doped CuGaS2 for promising intermediate band materials

RSC Advances ◽

10.1039/c4ra10007g ◽

2014 ◽

Vol 4 (107) ◽

pp. 62380-62386 ◽

Cited By ~ 38

Author(s):

Miaomiao Han ◽

Xiaoli Zhang ◽

Z. Zeng

Keyword(s):

Transition Metal ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Intermediate Band ◽

Screened Exchange ◽

Metal Doped ◽

Metal (Fe, Co and Ni) doped CuGaS2 systems are systematically investigated by using a screened-exchange hybrid density functional theory, which shows that Fe and Ni doped CuGaS2 systems are potential candidates for the photovoltaic area.

Tunable Single-Atomic Charge/Spin States of Intercalant Co Ions in a Transition Metal Dichalcogenide

10.21203/rs.3.rs-647929/v1 ◽

2021 ◽

Author(s):

Seongjoon Lim ◽

Shangke Pan ◽

Kefeng Wang ◽

Alexey Ushakov ◽

Ekaterina Sukhanova ◽

...

Keyword(s):

Transition Metal ◽

Scanning Probe Microscopy ◽

Density Functional ◽

2D Materials ◽

Transition Metal Dichalcogenides ◽

Atomic Charge ◽

Single Atom ◽

Functional Theory ◽

Metal Dichalcogenides

Abstract Intercalation raises manifold possibilities to manipulate the properties of two-dimensional (2D) materials1, and its impact on local electronic/magnetic properties has drawn much attention with the rise of nano-structured 2D materials2,3. Typically, changing an ionic state in a solid involves a dramatic local change of energy as well as orbital/spin magnetic moment from its ground state. However, the atomic investigation of the charging process of an intercalant ion in 2D material has never been explored while such subject has been studied in artificially deposited atoms on thin insulating 2D layers using scanning probe microscopy4–7. Herein, we demonstrate an atomical manipulation of the charge and spin state of Co ions on a metallic NbS2, obtained by cleaving of Co-intercalated NbS2. Density functional theory investigation of various Co configurations reveals that the charging is possible due to a change in the crystal field at the surface and a significant coupling between NbS2 and intercalants occurs via orbitals of the a1g symmetry. The results can be generalized to numerous other combinations of intercalants and base matrixes, suggesting that intercalated transition metal dichalcogenides can be a new platform to introduce single-atom operation 2D electronics/spintronics.

Comparisons of results from parametrized configuration interaction (PCI‐80) and from hybrid density functional theory with experiments for first row transition metal compounds

The Journal of Chemical Physics ◽

10.1063/1.471673 ◽

1996 ◽

Vol 104 (23) ◽

pp. 9546-9554 ◽

Cited By ~ 60

Author(s):

Margareta R. A. Blomberg ◽

Per E. M. Siegbahn ◽

Mats Svensson

Keyword(s):

Transition Metal ◽

Configuration Interaction ◽

Density Functional ◽

Transition Metal Compounds ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Metal Compounds ◽

Rational Design of Monolayer Transition Metal Dichalcogenide@Fullerene van der Waals Photovoltaic Heterojunctions with the Aid of Time-Domain Density Functional Theory Simulations

Dalton Transactions ◽

10.1039/d1dt00291k ◽

2021 ◽

Author(s):

Hong-Jun Zhou ◽

Dong-Hui Xu ◽

Qin-Hong Yang ◽

Xiangyang Liu ◽

Ganglong Cui ◽

...

Keyword(s):

Transition Metal ◽

Time Domain ◽

Density Functional ◽

Rational Design ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Photovoltaic Devices ◽

Functional Theory ◽

Metal Dichalcogenides

Van der Waals heterojunctions formed by transition metal dichalcogenides (TMDs) and fullerenes are promising candidates for novel photovoltaic devices due to the excellent optoelectronic properties of both TMDs and fullerenes....

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

10.26434/chemrxiv.7732262.v1 ◽

2019 ◽

Author(s):

Mark Iron ◽

Trevor Janes

Keyword(s):

Transition Metal ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Functional Theory ◽

Exchange Correlation ◽

Barrier Heights ◽

Complete Basis Set ◽

Complete Basis Set Limit ◽

Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.