4.4 Article

Impact of Strain on Electronic and Optical Properties of MgClBr Monolayer: First-principle Calculation

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications

Ali Obies Muhsen Almayyali et al.

Summary: In this study, the structural and optoelectronic properties of pristine and strained hexagonal Hf2Br2N2 monolayer were investigated using first-principles calculations. The monolayer was found to have dynamic and thermal stabilities. The unstrained Hf2Br2N2 monolayer is a semiconducting material with an indirect bandgap, and biaxial strain can effectively adjust the energy gap. The results suggest potential applications of the Hf2Br2N2 monolayer in photodetectors and photovoltaics.

MATERIALS CHEMISTRY AND PHYSICS (2023)

Article Chemistry, Physical

Boost solar-to-hydrogen efficiency by constructing heterostructures with the pristine and Se/Te-doped AgInP2S6 monolayers

Xue-Qing Wan et al.

Summary: The study shows that efficiency in converting solar energy to hydrogen can be significantly enhanced through doping and constructing heterostructures. Specifically, the Se-doped AgInP2S6 monolayer and AgInP2S3Se3/AgInP2S3Te3 heterostructures exhibit high efficiency and energy conversion efficiency. Furthermore, strain engineering also has a significant impact on efficiency.

APPLIED SURFACE SCIENCE (2023)

Article Chemistry, Multidisciplinary

High hydrogen production in two-dimensional GaTe/ZnI2 type-II heterostructure for water splitting

Ali Obies Muhsen Almayyali et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2023)

Article Chemistry, Multidisciplinary

Investigation of Optoelectronic Properties of HfClBr Janus Monolayer under the Biaxial Strain Effect

Hamza A. Mezher et al.

Summary: Transition elements such as Hafnium (Hf) are of interest to researchers because when they combine with chalcogens and halides, they become semiconductors with distinct energy gaps. In this study, the electrical and optical properties of the Bromochlorohafnium (HfClBr) Janus monolayer were investigated using first-principles simulations. The findings show that this material is an indirect semiconductor with an energy gap of 0.928 eV at equilibrium, and its optical and electrical characteristics can be significantly influenced by biaxial strain.

CHEMISTRYSELECT (2023)

Article Chemistry, Physical

Enhanced photocatalytic performance of a stable type-II PtSe2/GaSe van der Waals heterostructure

P. R. Parmar et al.

Summary: The structural, electronic, and optical properties of 2D van der Waals heterostructure PtSe2/GaSe with three different configurations were investigated using density functional theory. All three optimized structures showed positive phonon frequencies and hexagonal unit cells. PtSe2/GaSe exhibited semiconducting behavior with indirect Type-II bandgaps and consistent absorption from visible to ultraviolet region. The results suggest that PtSe2/GaSe could be used for photocatalytic hydrogen production and optoelectronic devices.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Article Energy & Fuels

Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)

Muhammad Arif et al.

Summary: The structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) were studied using density functional theory (DFT). CsHgF3 was found to be an indirect semiconductor, while CsHgCl3 exhibited metallic nature. These materials showed high absorption and refractive index, making them suitable for optical lenses and coatings.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2022)

Article Chemistry, Physical

Photocatalytic hydrogen evolution reaction with high solar-to-hydrogen efficiency driven by the Sb2S3 monolayer and RuI2/Sb2S3 heterostructure with solar light

Fei Wang et al.

Summary: The feasibility and solar-to-hydrogen efficiency of the photocatalytic hydrogen evolution reaction with Sb2S3 monolayers and RuI2/Sb2S3 heterostructure were studied using first-principles calculations. The Sb2S3 monolayers showed high efficiency in hydrogen generation, and the RuI2/Sb2S3 heterostructure can drive the HER through the Z-scheme. This study is important for understanding and improving the efficiency of photocatalytic hydrogen evolution reaction.

JOURNAL OF POWER SOURCES (2022)

Article Chemistry, Physical

Two-dimensional XY monolayers (X = Al, Ga, In; Y = N, P, As) with a double layer hexagonal structure: A first-principles perspective

M. Faraji et al.

Summary: In this paper, the structural, mechanical, optical, and electronic properties of novel two-dimensional XY (X = Al, Ga, In; Y = N, P, As) monolayers in the double layer hexagonal structure (DLHS) were systematically investigated using first-principles calculations. The results showed that most XY monolayers were stable and had indirect semiconductor characteristics, except for GaP monolayer which was unstable. InN and AlAs monolayers were capable of absorbing visible light spectra.

APPLIED SURFACE SCIENCE (2022)

Proceedings Paper Materials Science, Multidisciplinary

Structural And Electronic Properties of PtSe2/GaP Heterostructure

P. R. Parmar et al.

Summary: In this study, the researchers investigated the structural, electronic, and optical properties of a two-dimensional PtSe2/GaP heterostructure using first principle calculations. The optimized heterostructure showed a hexagonal structure and exhibited semiconductor behavior with absorption in the visible and ultraviolet range. The findings suggest potential applications of PtSe2/GaP in nanoelectronics and optoelectronic devices.

MATERIALS TODAY-PROCEEDINGS (2022)

Proceedings Paper Materials Science, Multidisciplinary

Strain dependent structural and electronic properties of two-dimensional janus In2SeTe monolayer

S. J. Khengar et al.

Summary: In this study, the structural and electronic properties of Indium-based two-dimensional Janus In2SeTe monolayer were investigated using first principle calculations. The results show that In2SeTe has potential applications in electronics and optoelectronics.

MATERIALS TODAY-PROCEEDINGS (2022)

Article Chemistry, Physical

Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study

A. Bafekry et al.

Summary: This study investigates the structural, mechanical, electronic, optical and thermoelectric properties of PdPSe nanosheets and reveals their strong potential for various applications, including optoelectronics, water splitting, and thermoelectric devices.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Multidisciplinary

Structural, elastic and optoelectronic properties of inorganic cubic FrBX3 (B = Ge, Sn; X = Cl, Br, I) perovskite: the density functional theory approach

Nazmul Hasan et al.

Summary: Lead-free cubic perovskite materials FrBX3 exhibit semiconducting behavior and are suitable for photovoltaic and other optoelectronic device applications. Materials containing germanium show higher optical absorption and conductivity. FrGeI3 may be a potential candidate for optoelectronic applications.

RSC ADVANCES (2022)

Article Nanoscience & Nanotechnology

Two-dimensional ZnI2 monolayer as a photocatalyst for water splitting and improvement its electronic and optical properties by strains

Ali Obies Muhsen Almayyali et al.

Summary: The research demonstrates that ZnI2 monolayer exhibits stability and semiconductor properties under biaxial strain, suitable for applications in reactions like water splitting, and its optical properties are significantly enhanced under the strain effect.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES (2021)

Article Chemistry, Physical

Density functional theory based HSE06 calculations to probe the effects of defect on electronic properties of monolayer TMDCs

Ravinder Pawar et al.

Summary: This study investigates the effect of chalcogen vacancy defects in monolayer transition metal dichalcogenides, revealing significant influences on dissociation energy, work function, and band gap structure. Particularly, the d orbitals of the transition metal are shown to play a vital role in the formation of impurity bands.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Chemistry, Physical

Tuning the electronic and optical properties of CuCl with different layers using DFT calculations

Juan Huang et al.

Summary: The effect of in-plane uniaxial strain on band structures and electronic properties of CuCl with different layer has been studied. The results show that the intrinsic electronic properties of CuCl with different layer are well preserved under different strains, resulting in different changes in the band gap. The band gap under strain is closely related to the change in layer of CuCl, which is greatly influenced by electron redistribution between layers. This work provides an effective method to tune the electronic structures and band gap for CuCl with different layers.

CHEMICAL PHYSICS LETTERS (2021)

Article Biochemical Research Methods

Theoretical prediction of 2D XI2 (X=Si, Ge, Sn, Pb) monolayers by density functional theory

Mosayeb Naseri et al.

JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2020)

Article Materials Science, Multidisciplinary

GeI2 monolayer: a model thermoelectric material from 300 to 600 K

Yan-Fei Hu et al.

PHILOSOPHICAL MAGAZINE (2020)

Article Chemistry, Multidisciplinary

Tunable Room-Temperature Ferromagnetism in Two-Dimensional Cr2Te3

Yao Wen et al.

NANO LETTERS (2020)

Article Materials Science, Multidisciplinary

Electronic and optical properties of PbFCl and PbFI monolayers using density functional theory and beyond

M. Barhoumi et al.

MATERIALS CHEMISTRY AND PHYSICS (2020)

Review Engineering, Environmental

Photocatalytic activity improvement and application of UV-TiO2 photocatalysis in textile wastewater treatment: A review

M. R. Al-Mamun et al.

JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING (2019)

Article Biochemistry & Molecular Biology

The Hellmann-Feynman theorem: a perspective

Peter Politzer et al.

JOURNAL OF MOLECULAR MODELING (2018)

Article Chemistry, Physical

Monolayer Group IV-VI Monochalcogenides: Low-Dimensional Materials for Photocatalytic Water Splitting

Chandra Chowdhury et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Article Physics, Condensed Matter

MgF2 monolayer as an anti-reflecting material

H. R. Mahida et al.

SOLID STATE COMMUNICATIONS (2017)

Review Multidisciplinary Sciences

2D materials via liquid exfoliation: a review on fabrication and applications

Chengxue Huo et al.

SCIENCE BULLETIN (2015)

Review Nanoscience & Nanotechnology

Electronics based on two-dimensional materials

Gianluca Fiori et al.

NATURE NANOTECHNOLOGY (2014)

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Article Computer Science, Interdisciplinary Applications

yambo: An ab initio tool for excited state calculations

Andrea Marini et al.

COMPUTER PHYSICS COMMUNICATIONS (2009)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Review Plant Sciences

Density functional theory

Maylis Orio et al.

PHOTOSYNTHESIS RESEARCH (2009)

Article Chemistry, Multidisciplinary

Electromechanical carbon nanotube switches for high-frequency applications

Anupama B. Kaul et al.

NANO LETTERS (2006)

Article Chemistry, Physical

Hybrid functionals based on a screened Coulomb potential

J Heyd et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Total energy of solids: An exchange and random-phase approximation correlation study

T Miyake et al.

PHYSICAL REVIEW B (2002)