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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

<a href="/cs/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

RESULTS IN ENGINEERING

ISSN

2590-1230

e-ISSN

2590-1230

Svazek periodika

27

Číslo periodika v rámci svazku

SEP 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

13

Strana od-do

nestránkováno

Kód UT WoS článku

001583684200004

EID výsledku v databázi Scopus

2-s2.0-105015035617