DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy DOI Open Access
Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(20)

Published: Oct. 12, 2024

ABSTRACT The current investigation employs first‐principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on structural, thermodynamic, and thermoelectric properties Cu‐based chalcogenides TMCu 3 Se 4 (TM = Nb/Ta/V). PBE‐generalized gradient approximation (GGA) model is utilized compute fundamental under study. A thorough examination energy band structures indicates that these are semiconductor compounds with indirect bandgaps. We can infer from calculated bandgap values 1.67, 1.77, 1.05 eV for NbCu , TaCu VCu respectively. 0.661, 0.998, 0.996, These make them highly appropriate usage in (TE) devices. characteristics pyrochlore oxides Nb/Ta/V) suggest materials have promising potential energy‐related applications. analyzed thermodynamic demonstrate Cu0based chalcogenide exhibit a notable level thermal stability.

Language: Английский

Quantum insights into O-terminated transition metal carbides: Structural and functional perspective for energy solutions DOI
Fakhra Ghafoor,

Khawar Ismail,

M. A. Rafiq

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 416964 - 416964

Published: Feb. 1, 2025

Language: Английский

Citations

3
Advanced materials for energy harvesting: Exploring the potential of MOFs and MXene membranes in osmotic energy applications DOI
Brij Mohan, Kamal Singh, Rakesh Kumar Gupta

et al.

Progress in Materials Science, Journal Year: 2025, Volume and Issue: unknown, P. 101457 - 101457

Published: Feb. 1, 2025

Language: Английский

Citations

3
Study of structural, electronic, mechanical, optical and thermoelectric properties of As based halide-perovskites Ba3AsX3 (X= F, Cl): A first-principles insights DOI Creative Commons

Shereen M. Al-Shomar,

Maryam Liaqat,

Iqra Anmol

et al.

Journal of Materials Research and Technology, Journal Year: 2024, Volume and Issue: 31, P. 2450 - 2460

Published: July 1, 2024

Here in, we study the structural, electronic, mechanical, optical and thermoelectric properties of As based Ba3AsX3 (X = F, Cl) using density functional theory. The result show that both materials crystallize into cubic structure. tolerance factor octahedral indicates have stable perovskite obtained optimize lattice constant are 6.12 Å 6.50 for Ba3AsF3 Ba3AsCl3 respectively. phonon dispersion curves dynamically stable. electronic reveals semiconductor having band gap 2.27eV 1.73eV Elastic constants computed found mechanical Furthermore, elastic presents ductile anisotropic nature. results excellent absorption. It is observed relaxation time longer than Ba3AsCl3. Thermoelectric such as Seebeck coefficient, electrical conductivity thermal conductivity, power figure merit calculated materials. almost same maximum value 1.55 × 10−3 V/K at 300K. to be greater ZT 1.53 while 1.23 700K. From it concluded these can an candidate optoelectronic applications.

Language: Английский

Citations

5
Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes DOI
Bakhtiar Ul Haq, Se‐Hun Kim, Aijaz Rasool Chaudhry

et al.

ChemPhysChem, Journal Year: 2024, Volume and Issue: 25(12)

Published: March 22, 2024

The extensive applications of MXenes, a novel type layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence surface functionalization behavior Mn

Language: Английский

Citations

3
MXene as SERS-Active Substrate: Impact of Intrinsic Properties and Performance Analysis DOI
Utku Bulut Simsek, Menekse Sakir, Süleyman Gökhan Çolak

et al.

ACS Applied Materials & Interfaces, Journal Year: 2024, Volume and Issue: 17(1), P. 91 - 109

Published: Dec. 25, 2024

A new member is incorporated into the SERS active materials family daily as a consequence of advances in science. Furthermore, it has been demonstrated that MXenes, which display remarkable physicochemical characteristics, are also encompassed within this family. This Review offers comprehensive and systematic assessment potential MXene structures context applications. First, historical development SERS-active substrates evolution various over time analyzed. Subsequently, formation structural properties were subjected to detailed examination. The principal objective elucidate rationale behind preference for substrate, given its distinctive properties. In context, while MXene's abundant surface functional groups represent significant advantage, high electrical conductivity, suitable flexibility, extensive two-dimensional areas, antibacterial activity warrant consideration terms It emphasized that, nanolayers demonstrate optimal performance applications, plan should be devised consider these features. By increasing readers' awareness using opportunities future application areas may created.

Language: Английский

Citations

2
From MAX to MXene: A case study of Sc2TlC MAX phase, Sc2C pristine MXene, and surface-functionalized Sc2CT2 (T=O, F) MXenes DOI
Bakhtiar Ul Haq, Se‐Hun Kim,

R. Ahmed

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: 148, P. 111459 - 111459

Published: July 31, 2024

Language: Английский

Citations

0
DFT Analysis of Transition Metal (TM) Substitutions on Cu‐Based Chalcogenides: Structural, Electronic, and Thermophysical Properties for Interface Thermal Performance and Energy DOI Open Access
Zeesham Abbas, Shafaat Hussain Mirza, Amna Parveen

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(20)

Published: Oct. 12, 2024

ABSTRACT The current investigation employs first‐principles DFT (density functional theory) calculations to examine the influence of transition metal replacements on structural, thermodynamic, and thermoelectric properties Cu‐based chalcogenides TMCu 3 Se 4 (TM = Nb/Ta/V). PBE‐generalized gradient approximation (GGA) model is utilized compute fundamental under study. A thorough examination energy band structures indicates that these are semiconductor compounds with indirect bandgaps. We can infer from calculated bandgap values 1.67, 1.77, 1.05 eV for NbCu , TaCu VCu respectively. 0.661, 0.998, 0.996, These make them highly appropriate usage in (TE) devices. characteristics pyrochlore oxides Nb/Ta/V) suggest materials have promising potential energy‐related applications. analyzed thermodynamic demonstrate Cu0based chalcogenide exhibit a notable level thermal stability.

Language: Английский

Citations

0