Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
Fuente:
arXiv
Saved in:
| Main Authors: | Amassa, Kevin Ndang, Njafa, Jean-Pierre Tchapet, Etindele, Anne Justine, Nithaya, Chetty, Engo, Serge Guy Nana |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Validation of Semi-Empirical xTB Methods for High-Throughput Screening of TADF Emitters: A 747-Molecule Benchmark Study
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025)
Computational discovery of bifunctional organic semiconductors for energy and biosensing
by: Kongo, Patrick Sorrel Mvoto, et al.
Published: (2026)
by: Kongo, Patrick Sorrel Mvoto, et al.
Published: (2026)
Spectral Bath Engineering for Quantum-Enhanced Agrivoltaics: Advancing Efficiency and Environmental Sustainability via Non-Markovian Dynamics
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2026)
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2026)
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2025)
by: Kouam, Steve Cabrel Teguia, et al.
Published: (2025)
Energy density and stress fields in quantum systems
by: Martin, Richard M., et al.
Published: (2025)
by: Martin, Richard M., et al.
Published: (2025)
Near-IR bandgap engineering employing the alloy (CdTe)x(In2Te3)1-x
by: M. Zapata Torres
Published: (2001)
by: M. Zapata Torres
Published: (2001)
Thermodynamic and electronic properties of rutile Sn$_{1-x}$Ge$_x$O$_2$ alloys from first principles
by: Müller, Yann L., et al.
Published: (2026)
by: Müller, Yann L., et al.
Published: (2026)
Phase stability and structural properties of the K$_{x}$Ca$_{1-x}$N novel ferromagnetic alloy from first-principles
by: Larbaoui, K., et al.
Published: (2025)
by: Larbaoui, K., et al.
Published: (2025)
First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound
by: Ziouani, Hafida, et al.
Published: (2025)
by: Ziouani, Hafida, et al.
Published: (2025)
Competition between phase ordering and phase segregation in the Ti$_x$NbMoTaW and Ti$_x$VNbMoTaW refractory high-entropy alloys
by: Woodgate, Christopher D., et al.
Published: (2024)
by: Woodgate, Christopher D., et al.
Published: (2024)
Controlling complex dynamics with synthetic magnetism in optomechanical systems: A route to enhanced sensor performance
by: Muthukumar, Deivasundari, et al.
Published: (2025)
by: Muthukumar, Deivasundari, et al.
Published: (2025)
Kagome bands and magnetism in MoTe$_{2-x}$ kagome monolayers
by: Dai, Jiaqi, et al.
Published: (2024)
by: Dai, Jiaqi, et al.
Published: (2024)
Configuration-dependent electronic and optical properties of 2D Mo$_{1-x}$W$_x$S$_2$ alloys across the full composition range
by: Szyszko, M., et al.
Published: (2026)
by: Szyszko, M., et al.
Published: (2026)
Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
by: Yang, Guang F., et al.
Published: (2024)
by: Yang, Guang F., et al.
Published: (2024)
Accurate bandgaps of photovoltaic kesterites from first-principles DFT+U
by: Burgess, Andrew C., et al.
Published: (2025)
by: Burgess, Andrew C., et al.
Published: (2025)
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
by: Chan, Yang-hao, et al.
Published: (2024)
by: Chan, Yang-hao, et al.
Published: (2024)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
by: Ponra, Abraham, et al.
Published: (2023)
by: Ponra, Abraham, et al.
Published: (2023)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): II. Completion of the Two-Orbital Two-Electron Model (TOTEM) with an Application to the Avoided Crossing in Lithium Hydride (LiH)
by: Casida, Mark E., et al.
Published: (2025)
by: Casida, Mark E., et al.
Published: (2025)
A first principles calculation of Ni-16Cr and Ni-16Mo alloys
by: Ashish Pathak
Published: (2017)
by: Ashish Pathak
Published: (2017)
Air-stable lithiation engineering of $\mathrm{MoS}_{2}$ for direct-bandgap multilayers
by: Fu, Qi, et al.
Published: (2025)
by: Fu, Qi, et al.
Published: (2025)
Evolution of Electronic Structure in Weyl Semimetal Mo x W 1‐ x Te 2
by: Sambit Choudhury, et al.
Published: (2025)
by: Sambit Choudhury, et al.
Published: (2025)
First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor
by: R, Sudeep, et al.
Published: (2025)
by: R, Sudeep, et al.
Published: (2025)
The first-principles phase diagram of monolayer nanoconfined water
by: Kapil, Venkat, et al.
Published: (2021)
by: Kapil, Venkat, et al.
Published: (2021)
Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW
by: Woodgate, Christopher D., et al.
Published: (2022)
by: Woodgate, Christopher D., et al.
Published: (2022)
Wannier based analysis of the direct-indirect bandgap transition by stacking MoS$_2$ layers
by: Hirai, Shunsuke, et al.
Published: (2025)
by: Hirai, Shunsuke, et al.
Published: (2025)
Fitting Compton peaks from first principles in x‐ray fluorescence spectra
by: B. P. E. Tee, et al.
Published: (2024)
by: B. P. E. Tee, et al.
Published: (2024)
Magnetic proximity effect in biphenylene monolayer from first-principles
by: López-Alcalá, Diego, et al.
Published: (2024)
by: López-Alcalá, Diego, et al.
Published: (2024)
Mixed-halide perovskite alloys $\text{CsPb}(\text{I}_{1-x}^{}\text{Br}_x^{})_3^{}$ and $\text{CsPb}(\text{Br}_{1-x}^{}\text{Cl}_x^{})_3^{}$: New insight of configuration entropy effect from first principles and phase diagrams
by: Pan, Fang, et al.
Published: (2024)
by: Pan, Fang, et al.
Published: (2024)
Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
by: Yuan, Jun-Hui, et al.
Published: (2018)
by: Yuan, Jun-Hui, et al.
Published: (2018)
Synergistic Effects of W and Ti on the Mechanical Performance of W x Ti x MoNbTaV Refractory High‐Entropy Alloys
by: Mohammed Khazal Hussain, et al.
Published: (2025)
by: Mohammed Khazal Hussain, et al.
Published: (2025)
Interplay of magnetism and band topology in Eu$_{1-x}$Ca$_x$Mg$_2$Bi$_2$ (x=0, 0.5) from first principles study
by: Choudhury, Amarjyoti, et al.
Published: (2022)
by: Choudhury, Amarjyoti, et al.
Published: (2022)
First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B$_x$Al$_{1-x}$N alloys
by: Milne, Cody L, et al.
Published: (2025)
by: Milne, Cody L, et al.
Published: (2025)
Preparation and Characterization of Multiphase W x Ti x MoNbTaV Refractory High‐Entropy Alloys
by: Mohammed Khazal Hussain, et al.
Published: (2025)
by: Mohammed Khazal Hussain, et al.
Published: (2025)
Point defects in CdTe and CdTeSe alloy: a first principles investigation with DFT+U
by: Xiang, Xiaofeng, et al.
Published: (2024)
by: Xiang, Xiaofeng, et al.
Published: (2024)
A first-principles thermodynamic model for the Ba$\unicode{x2013}$Zr$\unicode{x2013}$S system in equilibrium with sulfur vapour
by: Kayastha, Prakriti, et al.
Published: (2024)
by: Kayastha, Prakriti, et al.
Published: (2024)
Ultrafast magnetic moment transfer and bandgap renormalization in monolayer FeCl$_2$
by: Song, Yu-Hui, et al.
Published: (2025)
by: Song, Yu-Hui, et al.
Published: (2025)
Raman scattering from Ge1-xSnx (x<=0:14) alloys
by: H. Navarro-Contreras
Published: (2015)
by: H. Navarro-Contreras
Published: (2015)
Similar Items
-
Validation of Semi-Empirical xTB Methods for High-Throughput Screening of TADF Emitters: A 747-Molecule Benchmark Study
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025) -
Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025) -
From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025) -
Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
by: Njafa, Jean-Pierre Tchapet, et al.
Published: (2025) -
Computational discovery of bifunctional organic semiconductors for energy and biosensing
by: Kongo, Patrick Sorrel Mvoto, et al.
Published: (2026)