☆ 4.7 Article

Promising TMDC-like optical and excitonic properties of the TiBr2 2H monolayer

DALTON TRANSACTIONS (2024)

Related references

Note: Only part of the references are listed.

Article Computer Science, Interdisciplinary Applications

WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids

Alexandre C. Dias et al.

Summary: The Bethe-Salpeter equation (BSE) approach is commonly used for simulating excitonic and optical properties in computer materials sciences. However, direct first principles-based BSE approach is computationally expensive, especially for larger systems. To address this challenge, a parallel computational FORTRAN code called WanTiBEXOS has been developed, which combines a maximally localized Wannier functions based tight-binding (MLWF-TB) model with the BSE framework. WanTiBEXOS significantly reduces the computational time compared to BSE ab initio implementations, making it reliable, flexible, efficient and versatile for simulating electronic and optical properties of various materials.

COMPUTER PHYSICS COMMUNICATIONS (2023)

Add to Collection

Article Chemistry, Multidisciplinary

How cation nature controls the bandgap and bulk Rashba splitting of halide perovskites

Luis Octavio de Araujo et al.

Summary: This study investigates the effects of organic/inorganic cations on the electronic properties of MAPbI(3) and CsPbI3 perovskites through first-principles calculations. The removal of the organic cation reduces the gap energy of MAPbI(3) by breaking the degeneracy in the electronic states, while the enhancement of the dipole moment increases the bulk Rashba splitting through higher Pb off-centering motifs. CsPbI3 shows a pronounced Pb on-centering feature due to the lack of a permanent dipole moment, resulting in suppression of the bulk Rashba effect.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)

Add to Collection

Article Multidisciplinary Sciences

Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties

H. Pecinatto et al.

Summary: In this study, we conducted a systematic density functional theory (DFT) study using the workflow framework SimStack to investigate the mechanical and thermodynamic properties of lizardite, a type of clay mineral, in different vacancy configurations. Our results show that oxygen vacancies in lizardite significantly reduce the lattice thermal conductivity and cause a structural phase transition, accompanied by a decrease in elastic moduli and an increase in anisotropy index. The introduction of oxygen vacancies also leads to an increase in compressibility. We highlight the importance of punctual-defects, such as oxygen vacancies, in lizardite, as they play a crucial role in reducing the lattice thermal conductivity and have the potential to make lizardite a promising candidate for thermoelectric materials.

SCIENTIFIC REPORTS (2023)

Add to Collection

Article Materials Science, Multidisciplinary

Persistent entanglement of valley exciton qubits in transition metal dichalcogenides integrated into a bimodal optical cavity

Halyne S. Borges et al.

Summary: We report the dissipative dynamics of two valley excitons in a bare WSe2 monolayer and in a bimodal optical cavity. In the former, partial entangled stationary states can only be created when the exciton-field detunings in the K and K' valleys are rigorously equal. In the latter, the transfers of entanglement from one subsystem to the other take place, resulting in a finite stationary concurrence of exciton qubits.

PHYSICAL REVIEW B (2023)

Add to Collection

Article Materials Science, Multidisciplinary

Automated Virtual Design of Organic Semiconductors Based on Metal-Organic Frameworks

Mersad Mostaghimi et al.

Summary: The arrangement of organic semiconductor molecules plays a crucial role in material properties, and the metal-organic framework approach offers a promising method to modulate this arrangement. This study presents an automated workflow tool for modeling and characterizing different topologies of metal-organic frameworks. The tool enables screening of organic molecule libraries, prediction of material functionality, and alteration of the material's semiconducting properties.

FRONTIERS IN MATERIALS (2022)

Add to Collection

Article Materials Science, Multidisciplinary

SimStack: An Intuitive Workflow Framework

Celso R. C. Rego et al.

Summary: Establishing a fundamental understanding of materials through computational simulation approaches requires knowledge from diverse fields. However, traditional patch-work solutions often lack scalability, reproducibility, and flexibility. Therefore, this study presents the SimStack workflow framework, which simplifies workflow setup and allows users to combine cutting-edge models into custom-tailored, scalable simulation solutions.

FRONTIERS IN MATERIALS (2022)

Add to Collection

Article Chemistry, Physical

Intrinsic Valley Splitting and Direct-to-Indirect Band Gap Transition in Monolayer HfZrSiCO2

Jiajun Lu et al.

Summary: In this study, we demonstrate that a Janus monolayer HfZrSiCO2 exhibits a giant intrinsic valley splitting (VS) and long-lifetime excitonic quasi-particles. The band structure of this monolayer can be continuously manipulated by an external electric field or strain, resulting in a tunable VS and direct-to-indirect band gap transition. Additionally, the material shows valley-contrasting linear dichroism in exciton absorption. These findings suggest that the Janus monolayer HfZrSiCO2 could be a promising candidate for information applications.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

Add to Collection

Article Green & Sustainable Science & Technology

2D MoS2: structure, mechanisms, and photocatalytic applications

N. Thomas et al.

Summary: This review discusses the synthesis strategies, photocatalytic applications, improvement methodologies, and research directions in the area of 2D molybdenum disulfide (MoS2)-based materials.

MATERIALS TODAY SUSTAINABILITY (2021)

Add to Collection

Article Chemistry, Physical

Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency

A. C. Dias et al.

Summary: In this study, 72 2D monolayers from transition-metal dichalcogenides were screened for high-performance photovoltaic devices. Theoretical and experimental analyses were conducted on the electronic, optical, and excitonic properties, revealing nontrivial correlations. The presence of excitons in stable semiconductors affects band alignment and power conversion efficiency in photovoltaic devices.

ACS APPLIED ENERGY MATERIALS (2021)

Add to Collection

Article Materials Science, Multidisciplinary

Anisotropy of the spin-polarized edge current in monolayer transition metal dichalcogenide zigzag nanoribbons

J. H. Correa et al.

PHYSICAL REVIEW B (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Large room-temperature valley polarization by valley-selective switching of exciton ground state

A. C. Dias et al.

PHYSICAL REVIEW B (2020)

Add to Collection

Article Materials Science, Multidisciplinary

Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements

Carlos M. O. Bastos et al.

PHYSICAL REVIEW MATERIALS (2019)

Add to Collection

Review Chemistry, Physical

Valleytronics in transition metal dichalcogenides materials

Yanping Liu et al.

NANO RESEARCH (2019)

Add to Collection

Article Chemistry, Physical

Janus TiXY Monolayers with Tunable Berry Curvature

Yuanyuan Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Add to Collection

Article Materials Science, Multidisciplinary

Large valley splitting in monolayer WS2 by proximity coupling to an insulating antiferromagnetic substrate

Lei Xu et al.

PHYSICAL REVIEW B (2018)

Add to Collection

Article Materials Science, Multidisciplinary

Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations

Vadym V. Kulish et al.

JOURNAL OF MATERIALS CHEMISTRY C (2017)

Add to Collection

Article Crystallography

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

Michael A. McGuire

CRYSTALS (2017)

Add to Collection

Article Materials Science, Multidisciplinary

Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections

Celso R. C. Rego et al.

PHYSICAL REVIEW B (2017)

Add to Collection

Article Chemistry, Physical

Resolution of the Band Gap Prediction Problem for Materials Design

Jason M. Crowley et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Single layer lead iodide: computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

Mei Zhou et al.

NANOSCALE (2015)

Add to Collection

Article Materials Science, Multidisciplinary

Frenkel-likeWannier-Mott excitons in few-layer PbI2

Alexis S. Toulouse et al.

PHYSICAL REVIEW B (2015)

Add to Collection

Article Materials Science, Multidisciplinary

Exciton band structure of monolayer MoS2

Fengcheng Wu et al.

PHYSICAL REVIEW B (2015)

Add to Collection

Article Physics, Multidisciplinary

Breaking of Valley Degeneracy by Magnetic Field in Monolayer MoSe2

David MacNeill et al.

PHYSICAL REVIEW LETTERS (2015)

Add to Collection

Article Nanoscience & Nanotechnology

First principles phonon calculations in materials science

Atsushi Togo et al.

SCRIPTA MATERIALIA (2015)

Add to Collection

Article Physics, Multidisciplinary

Transition-metal dichalcogenides for spintronic applications

Nourdine Zibouche et al.

ANNALEN DER PHYSIK (2014)

Add to Collection

Article Physics, Multidisciplinary

Valley Splitting and Polarization by the Zeeman Effect in Monolayer MoSe2

Yilei Li et al.

PHYSICAL REVIEW LETTERS (2014)

Add to Collection

Review Nanoscience & Nanotechnology

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

Qing Hua Wang et al.

NATURE NANOTECHNOLOGY (2012)

Add to Collection

Article Materials Science, Multidisciplinary

Intrinsic spin Hall effect in monolayers of group-VI dichalcogenides: A first-principles study

Wanxiang Feng et al.

PHYSICAL REVIEW B (2012)

Add to Collection

Article Materials Science, Multidisciplinary

Multiferroicity in NiBr2 with long-wavelength cycloidal spin structure on a triangular lattice

Y. Tokunaga et al.

PHYSICAL REVIEW B (2011)

Add to Collection

Article Physics, Multidisciplinary

Magnetic-Field Induced Competition of Two Multiferroic Orders in a Triangular-Lattice Helimagnet Mn I2

T. Kurumaji et al.

PHYSICAL REVIEW LETTERS (2011)

Add to Collection

Article Computer Science, Interdisciplinary Applications

wannier90: A tool for obtaining maximally-localised Wannier functions

Arash A. Mostofi et al.

COMPUTER PHYSICS COMMUNICATIONS (2008)

Add to Collection

Article Materials Science, Multidisciplinary

Fractional charge perspective on the band gap in density-functional theory

Aron J. Cohen et al.

PHYSICAL REVIEW B (2008)

Add to Collection

Article Chemistry, Physical

Influence of the exchange screening parameter on the performance of screened hybrid functionals

Aliaksandr V. Krukau et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Materials Science, Multidisciplinary

Exact Coulomb cutoff technique for supercell calculations

Carlo A. Rozzi et al.

PHYSICAL REVIEW B (2006)

Add to Collection

Article Multidisciplinary Sciences

Electric field effect in atomically thin carbon films

KS Novoselov et al.

SCIENCE (2004)

Add to Collection

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

© Peeref 2019-2024. All rights reserved.