How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD-Reference-Cited by-同舟云学术

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How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD

Published:2023-07-26 Issue:31 Volume:62 Page:12480-12492
ISSN:0020-1669
Container-title:Inorganic Chemistry
language:en
Short-container-title:Inorg. Chem.

Author:

Jaykhedkar Namrata¹^ORCID,Bystrický Roman¹²,Sýkora Milan¹^ORCID,Bučko Tomáš²³^ORCID

Affiliation:

1. Laboratory of Advanced Materials, Comenius University, Ilkovičova 6, 841 04 Bratislava, Slovakia

2. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská Cesta 9, 842 36 Bratislava, Slovakia

3. Department of Physical and Theoretical Chemistry, Comenius University, Ilkovičova 6, 841 04 Bratislava, Slovakia

Funder

European Regional Development Fund

Horizon 2020 Framework Programme

Agent?ra na Podporu V?skumu a V?voja

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.3c01696

Reference68 articles.

1. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

2. Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell

3. Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites

4. Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges

5. Hybrid Organic–Inorganic Perovskites on the Move

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1. Insights into the band gap anomalies of certain bismuth-based chalcogenides through ab initio calculations of structural and electronic properties;Results in Physics;2024-09

2. Overcoming the Chemical Complexity Bottleneck in on-the-Fly Machine Learned Molecular Dynamics Simulations;Journal of Chemical Theory and Computation;2024-07-08

3. Thermal Stability of Chalcogenide Perovskites;Inorganic Chemistry;2024-07-01

4. Photovoltaic properties of ABSe3 chalcogenide perovskites ( A = Ca, Sr, Ba; B = Zr, Hf);Physical Review B;2024-05-20

5. Investigating the role of dispersion corrections and anharmonic effects on the phase transition in SrZrS3: A systematic analysis from AIMD free energy calculations;The Journal of Chemical Physics;2024-01-05

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