Unleashing the Potential of All-Perovskite Tandem Solar Cell Structures: A Hybrid DFT and Numerical Simulation Insights

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F25%3AA2603BH4" target="_blank" >RIV/61988987:17310/25:A2603BH4 - isvavai.cz</a>

Výsledek na webu

<a href="https://ieeexplore.ieee.org/document/11095421/" target="_blank" >https://ieeexplore.ieee.org/document/11095421/</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/tnano.2025.3592232" target="_blank" >10.1109/tnano.2025.3592232</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Unleashing the Potential of All-Perovskite Tandem Solar Cell Structures: A Hybrid DFT and Numerical Simulation Insights

Popis výsledku v původním jazyce

The widespread use of lead-based perovskites in photovoltaic (PV) applications is hindered by their toxicity, instability, and environmental concerns, creating a critical need for sustainable alternatives. In this study, we explore the structural and optoelectronic properties of the lead-free, all-inorganic Sr3NX3 (X = I, Br, Cl, F) perovskite family using density functional theory (DFT) and many-body perturbation theory (GW-BSE). These materials exhibit direct bandgaps tunable from 1.04 eV to 2.65 eV and high absorption coefficients ( 105 cm −1), demonstrating their potential as efficient absorber layers in photovoltaic devices. Numerical simulations using SCAPS-1D are performed to evaluate device performance in both uni-junction and tandem solar cell (TSC) architectures. Among the uni-junction configurations, the Sr3NBr3-based device achieved the highest power conversion efficiency (PCE) of 23.06%. A monolithic TSC composed of Sr3NBr3 (top) and Sr3NI3 (bottom) absorbers attained a PCE of 30.22%, with an open circuit voltage (Voc) of 1.75 V and short circuit current density (Jsc) of 20.8 mA/cm2. This work demonstrates the practical viability of lead-free Sr-based perovskites and offers a promising pathway toward high-efficiency, stable, and environmentally friendly solar energy technologies.

Název v anglickém jazyce

Unleashing the Potential of All-Perovskite Tandem Solar Cell Structures: A Hybrid DFT and Numerical Simulation Insights

Popis výsledku anglicky

The widespread use of lead-based perovskites in photovoltaic (PV) applications is hindered by their toxicity, instability, and environmental concerns, creating a critical need for sustainable alternatives. In this study, we explore the structural and optoelectronic properties of the lead-free, all-inorganic Sr3NX3 (X = I, Br, Cl, F) perovskite family using density functional theory (DFT) and many-body perturbation theory (GW-BSE). These materials exhibit direct bandgaps tunable from 1.04 eV to 2.65 eV and high absorption coefficients ( 105 cm −1), demonstrating their potential as efficient absorber layers in photovoltaic devices. Numerical simulations using SCAPS-1D are performed to evaluate device performance in both uni-junction and tandem solar cell (TSC) architectures. Among the uni-junction configurations, the Sr3NBr3-based device achieved the highest power conversion efficiency (PCE) of 23.06%. A monolithic TSC composed of Sr3NBr3 (top) and Sr3NI3 (bottom) absorbers attained a PCE of 30.22%, with an open circuit voltage (Voc) of 1.75 V and short circuit current density (Jsc) of 20.8 mA/cm2. This work demonstrates the practical viability of lead-free Sr-based perovskites and offers a promising pathway toward high-efficiency, stable, and environmentally friendly solar energy technologies.

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

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

IEEE Transactions on Nanotechnology

ISSN

1536-125X

e-ISSN

1941-0085

Svazek periodika

—

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

390-397

Kód UT WoS článku

001673326900001

EID výsledku v databázi Scopus

2-s2.0-105011985579