Theoretical investigation of the effects of doping on the electronic structure and thermoelectric properties of ZnO nanowires
Literature Information
Chao Wang, Yuanxu Wang, Guangbiao Zhang, Chengxiao Peng, Gui Yang
The effects of doping ZnO nanowires with Al, Ga and Sb on their electronic structure and thermoelectric properties are investigated by first-principles calculations. We find that the band gap of ZnO nanowires is narrowed after doping with Al and Ga, while band gap broadening is observed in Sb doped ZnO nanowires. The lattice thermal conductivity of ZnO nanowires is obtained based on the Debye–Callaway model. The thermoelectric properties of ZnO nanowires were calculated using the BoltzTraP code. The results show that there exists an optimal carrier concentration yielding the maximum value of ZT for Al, Ga and Sb doped ZnO nanowires at room temperature. The maximum value of ZT, 0.147, is obtained for Ga doped ZnO nanowires, when the carrier concentration is 3.62 × 1019 cm−3. The figure of merit ZT of Sb doped ZnO nanowires is higher than that of Ga doped ZnO nanowires when the temperature is between 400 K and 1200 K. We also find that Al doped ZnO nanowires always have poor thermoelectric properties, which means that the Al dopant may not be the optimal choice for ZnO nanowires in thermoelectric applications.
Recommended Journals

Journal of Physics and Chemistry of Solids

Proceedings of the National Academy of Sciences of the United States of America

Organic Preparations and Procedures International

Science

Nature

European Journal of Wood and Wood Products

Journal of Heterocyclic Chemistry

Pure and Applied Chemistry

Journal of Catalysis

Science Progress
Related Literature
Metal- and base-free synthesis of functionalized α,α-difluoroimines via electrophilic fluorination of N-substituted enamines
Fangyi Li, Changfu Qiu, Guangwei Yin, Chunhua Wang, Zheng Li
DOI: 10.1039/C8OB01941J
Manganese(iii) acetate-mediated alkylation of β-keto esters and β-keto amides: an enantio- and diastereo-selective approach to substituted pyrrolidinones
Gregory Bar, Andrew F. Parsons, C. Barry Thomas
DOI: 10.1039/B209123B
Ni(ii)-Catalyzed intermolecular selective Heck-type arylation of unactivated alkenes with arylboronic acids
Cong Lin, Sai Chen, Yihua Wang, Fei Gao, Liang Shen
DOI: 10.1039/D1QO01579F
Synthesis of 1,3-dithiol-2-ones as proligands related to molybdopterin
Ben Bradshaw, David Collison, C. David Garner, John A. Joule
DOI: 10.1039/B209217D
A pendant peptide endows a sunscreen with water-resistance
Aubrey J. Ellison
DOI: 10.1039/C8OB01773E
An alternative route for the synthesis of hydroxylated pillar[5]arene-based amphiphiles
Talal F. Al-Azemi, Mickey Vinodh, Fatemeh H. Alipour, Abdirahman A. Mohamod
DOI: 10.1039/C8OB02074D
Dirhodium(ii)/P(t-Bu)3 catalyzed tandem reaction of α,β-unsaturated aldehydes with arylboronic acids
Ziling Ma, Yuanhua Wang
DOI: 10.1039/C8OB01997E
Aminative Umpolung cyclization for synthesis of chiral exocyclic vicinal diamines
Feng Liu, Guoqing Zhao, Weiqi Cai, Dongfang Xu, Baoguo Zhao
DOI: 10.1039/C8OB02000K
Preferential precipitation of C70 over C60 with p-halohomooxacalix[3]arenes
Naoki Komatsu
DOI: 10.1039/B208107E
You might also like
What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?
N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...
What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?
When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...
What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?
Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...
What is the market or research trend for oxocopper (CAS: 12053-18-8)?
The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...
What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?
The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...
What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?
2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...
What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?
2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...
How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?
(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...
What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?
3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...
How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?
Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...
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.




![5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure 5'-Fluoro-[2,3'-biindolinylidene]-2',3-dione structure](https://static.chemtradehub.com/structs/251/251903-00-1-9cb1.webp)