Tailoring electronic, optical, and thermoelectric properties of AlN-TiO2 and GaN-TiO2 heterostructures: A pathway to next-generation energy harvesting technologies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11140%2F25%3A10506239" target="_blank" >RIV/00216208:11140/25:10506239 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=SY4kkbb0zK" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=SY4kkbb0zK</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cocom.2025.e01171" target="_blank" >10.1016/j.cocom.2025.e01171</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Tailoring electronic, optical, and thermoelectric properties of AlN-TiO2 and GaN-TiO2 heterostructures: A pathway to next-generation energy harvesting technologies

Popis výsledku v původním jazyce

Combining Density functional theory (DFT) based calculations with Boltzman transport formalism, thermoelectric transport properties of semiconducting two-dimensional AlN-TiO2 and GaN-TiO2 van der Waal heterostructures are investigated in strain free and strained condition. We computed electronic, optical and thermoelectric properties of these heterostructures. We find that AlN-TiO2 heterostructure is direct band semiconductors having type-II band alignment in unstrained condition. While GaN-TiO2 heterostructure is indirect band gap semiconductor having type-II band alignment in unstrained condition. Transition from direct (indirect) to indirect (direct) band is observed in AlN-TiO2 (GaN-TiO2) with compressional strain. With strain the band alignment remains type-II for both compressive and tensile strain. For thermoelectric properties we have calculated the Seebeck coefficient (S), electrical conductivity per relaxation time (6/ti) and power factor (PF) at 300K. Analysis of the power factor revealed a preference for p-type doping under zero strain conditions, whereas changes in power factor values induced by strain underscored the potential for tuning the thermoelectric performance of these heterostructures.

Název v anglickém jazyce

Tailoring electronic, optical, and thermoelectric properties of AlN-TiO2 and GaN-TiO2 heterostructures: A pathway to next-generation energy harvesting technologies

Popis výsledku anglicky

Combining Density functional theory (DFT) based calculations with Boltzman transport formalism, thermoelectric transport properties of semiconducting two-dimensional AlN-TiO2 and GaN-TiO2 van der Waal heterostructures are investigated in strain free and strained condition. We computed electronic, optical and thermoelectric properties of these heterostructures. We find that AlN-TiO2 heterostructure is direct band semiconductors having type-II band alignment in unstrained condition. While GaN-TiO2 heterostructure is indirect band gap semiconductor having type-II band alignment in unstrained condition. Transition from direct (indirect) to indirect (direct) band is observed in AlN-TiO2 (GaN-TiO2) with compressional strain. With strain the band alignment remains type-II for both compressive and tensile strain. For thermoelectric properties we have calculated the Seebeck coefficient (S), electrical conductivity per relaxation time (6/ti) and power factor (PF) at 300K. Analysis of the power factor revealed a preference for p-type doping under zero strain conditions, whereas changes in power factor values induced by strain underscored the potential for tuning the thermoelectric performance of these heterostructures.

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

—

Návaznosti

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

Computational Condensed Matter

ISSN

2352-2143

e-ISSN

2352-2143

Svazek periodika

45

Číslo periodika v rámci svazku

December

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

e01171

Kód UT WoS článku

001619561600002

EID výsledku v databázi Scopus

2-s2.0-105021251318