Vanadium-Engineered Co2NiSe4 nanomaterial: coupled thermoelectric, piezoelectric, and electronic optimization via DFT+U for advanced energy applications

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F25%3A43976383" target="_blank" >RIV/49777513:23640/25:43976383 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.rineng.2025.106959" target="_blank" >https://doi.org/10.1016/j.rineng.2025.106959</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.rineng.2025.106959" target="_blank" >10.1016/j.rineng.2025.106959</a>

Result language

angličtina

Original language name

Vanadium-Engineered Co2NiSe4 nanomaterial: coupled thermoelectric, piezoelectric, and electronic optimization via DFT+U for advanced energy applications

Original language description

The multifunctional potential of quaternary chalcogenides can be dramatically expanded by targeted pointdefect engineering. In this work, we employ density functional theory (DFT) with on-site Coulomb correction (GGA + U) to explore the structural, electronic, optical, thermoelectric, and piezoelectric properties of pristine and dilute vanadium-doped Co2NiSe4 (&lt;= 10 at.%). Our results reveal that V substitution in monoclinic Co2NiSe4 introduces a resonant V d3 impurity level, which simultaneously (i) narrows the electronic band gap from 0.52 eV to 0.30 eV, (ii) lncrease the total spin moment from 3.2 to 3.6 mu B per formula unit, and (iii) triples the density of states at the Fermi level (Ef). These modifications lead to a significant enhancement in electrical conductivity and phonon-defect scattering, collectively boosting the thermoelectric figure of merit (zT) up to approximate to 1.1 at 900 K for 5 at.% V. Concurrently, the dielectric onset red-shifts into the near-infrared, and the dielectric constant and absorption spectrum broaden, enabling broadband light harvesting and potential NIR optoelectronic applications. The piezoelectric modulus e33 also shows a notable 23 % increase, rising to 2.70 C/m2 at 10 % V doping, indicating strong electromechanical coupling driven by lattice distortion and local symmetry breaking. Simulated X-ray absorption spectra at the Co L2,3 edges further reveal redshifted and broadened absorption peaks upon V doping, confirming enhanced Co-V hybridization and an increased unoccupied 3d-state density, which supports improved conductivity and optical response. These mutually reinforcing electronic, vibrational, and electromechanical enhancements position V-doped Co2NiSe4 as a promising multifunctional material platform for integrated heat-to-power conversion, near-infrared photodetection, and spintronic or spin-filter applications. The study highlights how targeted substitutional doping in chalcogenides can unlock simultaneous improvements across energy, sensing, and actuation domains.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

RESULTS IN ENGINEERING

ISSN

2590-1230

e-ISSN

2590-1230

Volume of the periodical

27

Issue of the periodical within the volume

SEP 2025

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

13

Pages from-to

nestránkováno

UT code for WoS article

001583684200004

EID of the result in the Scopus database

2-s2.0-105015035617