Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy
Literature Information
Mi Zhong, Wei Zeng, Fu-Sheng Liu, Bin Tang, Qi-Jun Liu
To further understand the less-studied half-Heusler transparent conductors, we have considered four 18-electron ABX compounds (TaIrGe, TaIrSn, ZrIrSb, and TiIrSb) to focus on their carrier effective masses and ionization energies. The novelty of this work lies in two aspects: (i) we discover that hole-killer defects are more likely to form in TaIrGe than in ZrIrSb, which leads to a lower concentration of the holes in TaIrGe. This is the fundamental reason for the conductivity of TaIrGe being much lower than that of ZrIrSb; (ii) we propose that the hole effective mass near the sub-valence band maximum (Sub-VBM) could be used to forecast the potential transport performance of the materials. The obtained results show that the transport performance of TaIrGe & TaIrSn is potentially more promising than that of TiIrSb and ZrIrSb. Besides, this work firstly studies the mechanical properties of the considered ABX compounds, offering strong evidence that TaIrGe, TaIrSn, ZrIrSb, and TiIrSb could be potentially flexible and ductile TCMs.
Recommended Journals

Coloration Technology

Environmental Toxicology and Pharmacology

Angewandte Chemie International Edition

Nature Reviews Drug Discovery

Advanced Engineering Materials

European Journal of Organic Chemistry

Journal of Enzyme inhibition and Medicinal Chemistry

Molecules

Current Pharmaceutical Biotechnology

Physical Chemistry Chemical Physics
Related Literature
Mechanism of chiral recognition by enantiomorphous cytosine crystals during enantiomer adsorption
Vladimir Yu. Gus’kov, Regina Kh. Shayakhmetova, Darya A. Allayarova, Yulia F. Sharafutdinova, Elmira L. Gilfanova, Irina N. Pavlova, Gulnaz Z. Garipova
DOI: 10.1039/D1CP01265G
Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol−1 barrier heights
Sebastian Kozuch, Tim Schleif, Amir Karton
DOI: 10.1039/D1CP01275D
Identification and electronic characterization of four cyclodehydrogenation products of H2TPP molecules on Au(111)
Jianchen Lu, Binbin Da, Wei Xiong, Renjun Du, Zhenliang Hao, Zilin Ruan, Yong Zhang, Shijie Sun, Lei Gao, Jinming Cai
DOI: 10.1039/D1CP01040A
Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy
C. E. Ekuma, T. C. Chibueze, L. A. Fomin, I. V. Malikov, L. Zadeng, D. P. Rai
DOI: 10.1039/D1CP00418B
The molecular structure of the surface of water–ethanol mixtures
Johannes Kirschner, Anderson H. A. Gomes, Olle Björneholm, Vincenzo Carravetta, Niklas Ottosson, Arnaldo Naves de Brito, Huib J. Bakker
DOI: 10.1039/D0CP06387H
Optimizing the dynamic and thermodynamic properties of hybridization in DNA-mediated nanoparticle self-assembly
Qiuyan Yu, Dongjian Shi, Weifu Dong, Mingqing Chen
DOI: 10.1039/D1CP01343B
Anomalous patterns of Saffman–Taylor fingering instability during a metastable phase separation
Ryuta X. Suzuki, Hikari Tada, Sae Hirano, Takahiko Ban, Manoranjan Mishra, Risa Takeda, Yuichiro Nagatsu
DOI: 10.1039/D0CP05810F
Bond-forming and electron-transfer reactivity between Ar2+ and N2
Sam Armenta Butt, Stephen D. Price
DOI: 10.1039/D1CP00918D
Understanding the unusual stiffness of hydrophobic dipeptide crystals
Jorge M. del Campo, Joel Ireta
DOI: 10.1039/D0CP06018F
Design of an efficient photocatalyst: a type II heterojunction for enhanced hydrogen production driven by visible light
Jin Feng, Mengdi Cui, Huining Liu, Fengjie Zhou, Siwei Bi, Dapeng Zhang
DOI: 10.1039/D1CP00347J
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure 4-[(2-{2-[2-(2-Aminoethoxy)ethoxy]ethoxy}ethyl)amino]-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione structure](https://static.chemtradehub.com/structs/209/2093416-31-8-3162.webp)



