Computational Comparative Analysis of (Ag, In)-Doped LaAlO3 for Optoelectronic Application: A First-Principles Study

Moin, Muhammad; Anwar, Abdul Waheed; Ahmad, M. Ashfaq; Ali, Anwar; Mehrunisa,

doi:10.1007/s11664-023-10518-3

Cited by 6 publications

(1 citation statement)

References 4 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Sabetvand et al used DFT techniques, particularly in the context of optoelectronic characteristics of organic perovskites CH 3 NH 3 SnI 3 , to explore their tendency to absorb light and efficiency. [ 36 ] Some of the ab initio theoretical investigations on structural, optical, and electrical properties have been published with an oxidation state of +2, +3 of A; +3, +4, and +5 of B cationic sites in cubic ABX 3 perovskite compounds like LaAlO 3 , [ 37 ] MgZrO 3 , SrZrO 3 , BaZrO 3 , SnZrO 3 , and CuZrO 3 , [ 38 ] which represent new opportunities in terms of light absorption across a broad spectrum. The highly conductive materials covering the broad absorption window at the UV energy region (20–32 eV) make them potential UV absorbers in PSCs.…”

Section: Introductionmentioning

confidence: 99%

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

Chauhan,

Oudhia

2023

Energy Tech

View full text Add to dashboard Cite

The lead toxicity and instability of conventional all‐inorganic lead halide perovskites hinder the production of efficient and stable nontoxic perovskite solar cells (PSCs), which prompts the search for viable nonleaded substitutes for photovoltaic (PV) applications. The present study investigates the optoelectronic characteristics of proposed lead‐free orthorhombic perovskites KSn1−xGexI3 (x = 0, 0.5, 1) via first‐principle density functional theory (DFT), to get an insight into their PV applicability. DFT computation with generalized gradient approximation of Perdew–Burke–Ernzerhof exchange–correlation is performed to extract the parameters such as bandgap, mobility, dielectric constant, conduction band minima and valence band maxima of KSnI3, KSn0.5Ge0.5I3, and KGeI3 to demonstrate their capability as a functional layer in PSCs. These characteristics have been utilized to simulate PSCs. The simulated devices FTO/SnO2/KSnI3/Spiro‐OMeTAD/Au, FTO/SnO2/KSn0.5Ge0.5I3/Spiro‐OMeTAD/Au, and FTO/SnO2/KGeI3/Spiro‐OMeTAD/Au exhibit the efficiency of 8.23%, 8.89%, and 4.12%, respectively. Thereafter, the most effective KSn0.5Ge0.5I3‐cell with an efficiency of 8.89% is selected for additional optimization of thickness, defect density, and doping concentration to achieve maximum efficiency. The distinctive green proposes KSn0.5Ge0.5I3‐PSC, with an optimized efficiency of 20.29% stands out among the top PSC technologies. Future research on this subject will focus on synthesizing the proposed novel KSn0.5Ge0.5I3‐PSC and evaluating the performance of the KGeI3‐PSC.

show abstract

Section: Introductionmentioning

confidence: 99%

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

Chauhan,

Oudhia

2023

Energy Tech

View full text Add to dashboard Cite

show abstract

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

Moin,

Anwar,

Ahmad

et al. 2023

J Mol Model

View full text Add to dashboard Cite

Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations

Ahmad,

Anwar,

Ali

et al. 2024

J Mol Model

View full text Add to dashboard Cite

Computational Comparative Analysis of (Ag, In)-Doped LaAlO3 for Optoelectronic Application: A First-Principles Study

Cited by 6 publications

References 4 publications

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations

Contact Info

Product

Resources

About

Computational Comparative Analysis of (Ag, In)-Doped LaAlO3 for Optoelectronic Application: A First-Principles Study

Cited by 6 publications

References 4 publications

First‐Principle Density Functional Theory‐Derived Nonleaded KSn1−xGexI3‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn1−xGexI3‐Based Perovskite Solar Cells: A Theoretical Study

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations

Contact Info

Product

Resources

About

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study

First‐Principle Density Functional Theory‐Derived Nonleaded KSn_1−xGe_xI₃‐Based Perovskite Solar Cells: A Theoretical Study