4.8 Article

Accelerated Screening of Ternary Chalcogenides for Potential Photovoltaic Applications

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Nanoscience & Nanotechnology

Hydrogen-substituted graphdiyne-assisted ultrafast sparking synthesis of metastable nanomaterials

Xueli Zheng et al.

Summary: Researchers have developed a hydrogen-substituted graphdiyne-assisted ultrafast sparking synthesis (GAUSS) platform for the preparation of metastable nanomaterials. By controlling the composition and chemistry of the hydrogen-substituted graphdiyne aerogel framework, the reaction temperature can be tuned from 1,640 K to 3,286 K. The versatility of the GAUSS platform has been demonstrated through the successful synthesis of single atoms, high-entropy alloys, and high-entropy oxides.

NATURE NANOTECHNOLOGY (2023)

Article Materials Science, Multidisciplinary

High-throughput screening of half-antiperovskites with a stacked kagome lattice

Harish K. Singh et al.

Summary: We use density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic half-antiperovskites (HAPs) M3X2Z2 and evaluate their thermodynamical and mechanical stabilities. The magnetic ground states are obtained by combining DFT calculations with ASD simulations. We have found 23 compounds stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds with ferromagnetic (FM) order out of 930 HAP compositions considered.

ACTA MATERIALIA (2023)

Article Environmental Sciences

Global burden analysis and AutoGluon prediction of accidental carbon monoxide poisoning by Global Burden of Disease Study 2019

Fei Liu et al.

Summary: ACOP is the most common occupational toxic disease, with approximately 0.97 million incidence cases and 41,142 deaths globally in 2019. The morbidity and mortality of ACOP have been decreasing from 1990 to 2019, with females having higher morbidity and lower mortality. This correlation helps evaluate the level and status of public health services in various countries.

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2022)

Article Chemistry, Physical

Yttrium doping enhances the photoelectrochemical water splitting performance of ZnO nanorod array films

Yuling Wei et al.

Summary: Yttrium doped ZnO nanorod array films grown hydrothermally on fluorine doped tin oxide substrates exhibit enhanced photoelectrochemical water splitting performance, attributed to improved light absorption, increased conductivity, and prolonged carrier lifetime caused by yttrium doping. The yttrium doped samples show higher photocurrent density under illumination compared to undoped samples, making them promising platforms for various photocatalytic applications beyond photoelectrochemical water splitting.

JOURNAL OF ALLOYS AND COMPOUNDS (2022)

Article Chemistry, Physical

High-throughput screening of room temperature active Peltier cooling materials in Heusler compounds

Huifang Luo et al.

Summary: This study used a high-throughput workflow to screen out five room-temperature active Peltier cooling materials from 2958 Heusler materials. These materials have high electrical conductivity and large Seebeck coefficients, with effective thermal conductivity greater than copper at room temperature and ΔT = 1 K.

NPJ COMPUTATIONAL MATERIALS (2022)

Review Materials Science, Multidisciplinary

Computationally accelerated discovery of functional and structural Heusler materials

Jiangang He et al.

Summary: This article presents the crystal and electronic structures of Heusler compounds and its derivatives, as well as the state-of-the-art computational methods for materials discovery. It highlights the recent achievements in computational materials discoveries of Heusler compounds with promising applications in various fields. The article concludes with prospects for accelerated Heusler materials discovery and the challenges in predicting properties.

MRS BULLETIN (2022)

Article Chemistry, Inorganic & Nuclear

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Hillary Pan et al.

Summary: This study introduces the MaterialsCoord benchmark suite and CrystalNN near-neighbor algorithm, experimentally comparing CrystalNN with other algorithms and finding its performance to be similar to well-established ones. Additionally, computational demand and sensitivity to thermal motion simulations were evaluated for each algorithm.

INORGANIC CHEMISTRY (2021)

Article Chemistry, Multidisciplinary

Impedance Spectroscopy and Dielectric Relaxation of Imidazole-Substituted Palladium(II) Phthalocyanine (ImPdPc) for Organic Solar Cells

Radhouane Chakroun et al.

Summary: The study investigated the potential of PdPc(Imz)4 as an organic semiconductor for improving photovoltaic performance, with the correlated barrier hopping (CBH) conduction mechanism identified as the predominant mechanism. The research involved electrical impedance measurements, theoretical studies using density functional theory (DFT), and analysis of AC electrical processes as a function of temperature, highlighting the importance of understanding the relationship between molecular structures and semiconductor properties.

ACS OMEGA (2021)

Review Chemistry, Multidisciplinary

Alternative Lone-Pair ns2-Cation-Based Semiconductors beyond Lead Halide Perovskites for Optoelectronic Applications

Tianshu Li et al.

Summary: Lead halide perovskites have emerged as high-performance optoelectronic semiconductors in the past decade, with applications in solar cells, light-emitting diodes, and photodetectors. Despite concerns such as material instability and lead toxicity, they provide promising prospects and design principles for developing optoelectronic materials. The unique optoelectronic properties of lead halide perovskites are attributed to the Pb2+ cation with a lone-pair 6s(2) electronic configuration in a mixed covalent-ionic bonding lattice.

ADVANCED MATERIALS (2021)

Article Chemistry, Physical

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential

Tomas Rauch et al.

Summary: Understanding the electronic properties of matter is crucial for proposing useful applications, as accurate approximations to the exchange-correlation functional of density functional theory may become computationally expensive for modeling hybrid organic/inorganic systems. The study of the local modified Becke-Johnson exchange-correlation potential for calculated ionization potentials is important for band alignment in composite systems. Demonstrating the potential's application in the electronic structure calculation of a composite semiconductor/molecule system shows its accuracy and usefulness.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Multidisciplinary

Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering

Dan Han et al.

Summary: The emergence of halide double perovskites has opened up new possibilities for lead-free and stable photovoltaic absorbers. However, most halide double perovskites possess large band gaps or transitions that are not ideal for solar cell applications. By designing and screening pnictogen-based quaternary antiperovskites, researchers have identified five stable compounds with promising properties for photovoltaic applications, showing potential for efficiencies exceeding 29%, comparable to or higher than lead-based perovskites.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

Article Materials Science, Multidisciplinary

A data fusion approach to optimize compositional stability of halide perovskites

Shijing Sun et al.

Summary: This study presents a physics-constrained learning framework to identify the most stable alloyed organic-inorganic perovskites. By sampling just 1.8% of the compositional space, compounds with excellent stability and performance were found. Using this approach, enhanced solar cell stability without compromising conversion efficiency was achieved.

MATTER (2021)

Article Nanoscience & Nanotechnology

Exploring Two-Dimensional Materials Thermodynamic Stability via Machine Learning

Gabriel R. Schleder et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

Article Chemistry, Physical

Realization of BaZrS3 chalcogenide perovskite thin films for optoelectronics

Xiucheng Wei et al.

NANO ENERGY (2020)

Article Chemistry, Physical

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Tomas Rauch et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Multidisciplinary Sciences

High-throughput, combinatorial synthesis of multimetallic nanoclusters

Yonggang Yao et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Article Materials Science, Multidisciplinary

Unconventional Alloys Confined in Nanoparticles: Building Blocks for New Matter

Jicheng Feng et al.

MATTER (2020)

Article Chemistry, Inorganic & Nuclear

Chalcogenides as thermoelectric materials

Yixuan Shi et al.

JOURNAL OF SOLID STATE CHEMISTRY (2019)

Article Chemistry, Multidisciplinary

Cobalt in Nitrogen-Doped Graphene as Single-Atom Catalyst for High-Sulfur Content Lithium-Sulfur Batteries

Zhenzhen Du et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

Article Multidisciplinary Sciences

New tolerance factor to predict the stability of perovskite oxides and halides

Christopher J. Bartel et al.

SCIENCE ADVANCES (2019)

Article Chemistry, Physical

Ruthenium-Based Single-Atom Alloy with High Electrocatalytic Activity for Hydrogen Evolution

Cui-Hong Chen et al.

ADVANCED ENERGY MATERIALS (2019)

Article Chemistry, Physical

A map of the inorganic ternary metal nitrides

Wenhao Sun et al.

NATURE MATERIALS (2019)

Review Chemistry, Physical

Transparent conducting materials discovery using high-throughput computing

Guillaume Brunin et al.

NPJ COMPUTATIONAL MATERIALS (2019)

Review Chemistry, Multidisciplinary

High-throughput computational screening of layered and two-dimensional materials

Xu Zhang et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2019)

Article Multidisciplinary Sciences

Carbothermal shock synthesis of high-entropy-alloy nanoparticles

Yonggang Yao et al.

SCIENCE (2018)

Article Chemistry, Physical

High-Throughput Screening of Magnetic Antiperovskites

Harish K. Singh et al.

CHEMISTRY OF MATERIALS (2018)

Article Chemistry, Multidisciplinary

Colloidal Synthesis of Double Perovskite Cs2AgInCl6 and Mn-Doped Cs2AgInCl6 Nanocrystals

Federico Locardi et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Physical

Direct-indirect character of the bandgap in methylammonium lead iodide perovskite

Eline M. Hutter et al.

NATURE MATERIALS (2017)

Article Chemistry, Physical

Decreasing Radiative Recombination Coefficients via an Indirect Band Gap in Lead Halide Perovskites

Thomas Kirchartz et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

Article Chemistry, Multidisciplinary

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

Xin-Gang Zhao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Multidisciplinary

Thermodynamic Stability Trend of Cubic Perovskites

Qingde Sun et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Editorial Material Chemistry, Physical

Slow recombination unveiled

Jacques-E. Moser

NATURE MATERIALS (2017)

Review Nanoscience & Nanotechnology

Chemically diverse and multifunctional hybrid organic-inorganic perovskites

Wei Li et al.

NATURE REVIEWS MATERIALS (2017)

Article Chemistry, Physical

Exploring Emerging Photovoltaic Materials Beyond Perovskite: The Case of Skutterudite

Yuan Yin et al.

CHEMISTRY OF MATERIALS (2017)

Article Chemistry, Physical

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

Amit Bhatia et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Physical

Cs2AgBiX6 (X = Br, CI): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors

Eric T. McClure et al.

CHEMISTRY OF MATERIALS (2016)

Article Chemistry, Physical

A general-purpose machine learning framework for predicting properties of inorganic materials

Logan Ward et al.

NPJ COMPUTATIONAL MATERIALS (2016)

Review Chemistry, Physical

Cu-based thermoelectric materials

Pengfei Qiu et al.

ENERGY STORAGE MATERIALS (2016)

Article Materials Science, Multidisciplinary

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Scott Kirklin et al.

npj Computational Materials (2015)

Article Chemistry, Multidisciplinary

Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance

Wan-Jian Yin et al.

ADVANCED MATERIALS (2014)

Article Materials Science, Multidisciplinary

Hume-Rothery rules for structurally complex alloy phases

Uichiro Mizutani

MRS BULLETIN (2012)

Article Materials Science, Multidisciplinary

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain et al.

COMPUTATIONAL MATERIALS SCIENCE (2011)

Article Physics, Multidisciplinary

High-efficiency volume reflection of an ultrarelativistic proton beam with a bent silicon crystal

Walter Scandale et al.

PHYSICAL REVIEW LETTERS (2007)

Article Computer Science, Interdisciplinary Applications

BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen et al.

COMPUTER PHYSICS COMMUNICATIONS (2006)

Article Crystallography

Bilbao crystallographic server: I. Databases and crystallographic computing programs

MI Aroyo et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2006)