A honeycomb-like monolayer of HfO2 and the calculation of static dielectric constant eliminating the effect of vacuum spacing
Literature Information
Junhui Weng, Shang-Peng Gao
A novel dielectric material of monolayer 1T-HfO2 has been investigated using first-principles calculations. The stability of 1T-HfO2 has been proved by both phonon dispersions and ab initio molecular dynamics calculations, although its 2H structural counterpart is dynamically unstable. 1T-HfO2 monolayer can be cleaved from the (111) facet of cubic HfO2. It is found that 1T-HfO2 has a large band gap of 6.73 eV, exceeding the band gaps of h-BN (5.97 eV) and bulk HfO2 (5.7 eV). From the microscopic perspective of dielectric polarization, we provide an explanation for the dependence of the dielectric constant directly calculated from the supercell of a two-dimensional (2D) system on the variable vacuum spacing, and we thus obtain a rational method for accurately evaluating the dielectric constants of 2D materials based on the calculated value obtained from a supercell to meet periodic conditions. Our derivation can be verified by the data fitting of a series of calculations with different vacuum spacings. The static dielectric constants of 1T-HfO2 along the in-plane and out-of-plane directions are 27.35 and 4.80, respectively, higher than those of monolayer h-BN. The large band gap and high dielectric constant make 1T-HfO2 a promising candidate as a dielectric layer in 2D field-effect transistors and heterojunctions.
Related Literature
Tailoring a sulfur doped carbon nitride skeleton to enhance the photocatalytic hydrogen evolution activity
Guijie Li, Xiaozhong Sun, Chun Zhao, Shangyu Li
DOI: 10.1039/D3NJ04167K
A corrosion-engineered transition metal multi-anionic interface for efficient electrocatalysis toward overall water splitting
Qiaolin Guo, Xiang Liu, Changwang Ke, Xiaofei Yang
DOI: 10.1039/D3NJ04235A
Chaotropic anion induced self-assembly of naphthalimide–glutathione nanohybrids: selective recognition of bisulphate anions in aqueous medium
Monika Chaudhary, Meenakshi Verma, Navneet Kaur, Narinder Singh
DOI: 10.1039/D3NJ03912A
The design, synthesis, and biological activity assay of malononitrile oxime ether compounds as effective fungicides
Simin Wang, Zhixiang Zhao, Li Zhang, Jianjun Zhang, Huizhe Lu, Yanhong Dong
DOI: 10.1039/D3NJ03898J
Hierarchically structured sub-bands in chalcopyrite thin-film solar cell devices
Karthikeyan Vijayan, Logu Thirumalaisamy, S. P. Vijayachamundeeswari, Kalainathan Sivaperuman, Nazmul Ahsan, Yoshitaka Okada
DOI: 10.1039/D3NJ03894G
Hydroxyapatite nanoparticle-modified porous bone grafts with improved cell attachment
Prachi Dhavalikar, Dana Jenkins, Natalie Rosen, Aparajith Kannapiran, Karim Salhadar, Orren Shachaf, Michael Silverstein, Elizabeth Cosgriff-Hernández
DOI: 10.1039/D3TB01839C
Schiff base Mo(vi) complexes grafted on Merrifield resin as recyclable and efficient catalysts for the synthesis of pyrrole-2-ones
Qingmin Yan, Kanglong Wang, Wenhui Zhang, Mingwu Yu, Donglei Wei, Weili Wang, Gang Liu, Xiuwei Gao
DOI: 10.1039/D3NJ03510G
A dual response UV-vis and fluorescence receptor based on acetylenic-indole conjoined silatrane for selective recognition of Co2+ and Cu2+ ions and in silico antidiabetic activity
Gurjaspreet Singh, Sushma, Priyanka, Anita Devi, Tamana, Harshbir Kaur, Mithun, Jandeep Singh, Gurleen Singh
DOI: 10.1039/D3NJ03436D
Design and photovoltaic studies of W@TiO2/rGO nanocomposites with polymer gel electrolyte
Pramod A. Koyale, Swapnajit V. Mulik, Yash G. Kapdi, Saurabh S. Soni, Sagar D. Delekar
DOI: 10.1039/D3NJ04205G
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.













![tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure](https://static.chemtradehub.com/structs/916/916210-27-0-9f95.webp)