fvs-Si48: a direct bandgap silicon allotrope
Literature Information
Menglei Hu, Ziao Wang, Yanheng Xu, Jiechun Liang, Jiagen Li, Xi Zhu
A structurally stable silicon allotrope is predicted by means of first principles calculations. This new structure is composed of a six-membered ring, a five-membered ring and a three-membered ring with the space group PA and fvs topology, which is named fvs-Si48. The calculations of geometrical, vibrational, and electronic and optical properties reveal that fvs-Si48 has good mechanical stability with a mass density of 1.86 g cm−3. More importantly, it is a semiconductor with a direct band gap of 2.15 eV. From the analysis of its optical properties, there is the possibility of its synthesis in theory. This fvs-Si48 could have a wide range of applications in photo catalysts, optoelectronics, hydrogen storage and aerospace engineering.
Recommended Journals
Related Literature
Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study
DOI: 10.1039/C5CP07724A
Direct electrical transport measurement on a single thermoelectric nanowire embedded in an alumina template
Christophe Garagnon, Valerie Serradeil
DOI: 10.1039/C6CP00972G
A PYP chromophore acts as a ‘photoacid’ in an isolated hydrogen bonded complex
Lars H. Andersen, Jørgen Houmøller, Hjalte V. Kiefer, Elie Lattouf, Mark H. Stockett
DOI: 10.1039/C6CP00433D
Robust half-metallic ferromagnetism and curvature dependent magnetic coupling in fluorinated boron nitride nanotubes
Chunsheng Guo, Yu Zhou, Xin-Qiang Shi, Li-Yong Gan, Hong Jiang
DOI: 10.1039/C6CP01477A
Defect structure and optical phonon confinement in ultrananocrystalline BixSn1−xO2 (x = 0, 0.03, 0.05, and 0.08) synthesized by a sonochemical method
L. Aswaghosh, Divinah Manoharan, N. Victor Jaya
DOI: 10.1039/C5CP06214D
Exploring the mechanism of water-splitting reaction in NiOx/β-Ga2O3 photocatalysts by first-principles calculations
Xin Zhou, Hao Dong, Ai-Min Ren
DOI: 10.1039/C5CP07260C
Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
Johannes R. Klein, Oliver Flender, Mirko Scholz, Kawon Oum, Thomas Lenzer
DOI: 10.1039/C5CP07167D
Pulsed EPR characterization of HIV-1 protease conformational sampling and inhibitor-induced population shifts
Zhanglong Liu, Thomas M. Casey, Mandy E. Blackburn, Xi Huang, Linh Pham, Ian Mitchelle S. de Vera, Jeffrey D. Carter, Jamie L. Kear-Scott, Angelo M. Veloro, Luis Galiano, Gail E. Fanucci
DOI: 10.1039/C5CP04556H
Correction: Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts
Shin-ichi Yamazaki, Yusuke Yamada, Sahori Takeda, Midori Goto, Tsutomu Ioroi, Zyun Siroma, Kazuaki Yasuda
DOI: 10.1039/C6CP90101H
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
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-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)
![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)

![2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure 2,6-Di(thiophen-2-yl)dithieno[3,2-b:2',3'-d]thiophene structure](https://static.chemtradehub.com/structs/910/910788-24-8-5b70.webp)
