structural and electronic properties
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Synlett ◽  
2022 ◽  
Author(s):  
Birgit Esser ◽  
Jan S Wössner ◽  
Mathias Hermann

Conjugated nanohoops are excellent candidates to study structure-property relationships, as optoelectronic materials and as hosts for supramolecular chemistry. While carbon nanohoops containing aromatics are well studied, antiaromatic units had not been incorporated until recently by our group using dibenzo[a,e]pentalene (DBP). The non-alternant electronic character of the DBP units significantly influences the optoelectronic properties of such nanohoops. We herein summarize our synthetic strategies to DBP-containing nanohoops, their structural and electronic properties, chirality and host-guest chemistry. We demonstrate how incorporating antiaromatic units leads to unique properties and opens new synthetic avenues, making such nanohoops attractive as potential electronic materials.


Doklady BGUIR ◽  
2022 ◽  
Vol 19 (8) ◽  
pp. 87-91
Author(s):  
M. S. Baranava

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.


2022 ◽  
pp. 152461
Author(s):  
Shengsheng Wei ◽  
Zhipeng Yin ◽  
Jiao Bai ◽  
Weiwei Xie ◽  
Fuwen Qin ◽  
...  

2022 ◽  
Vol 64 (1) ◽  
pp. 144
Author(s):  
П.А. Агзамова ◽  
С.В. Стрельцов

It was shown theoretically that a new material SrOs2O6 can exist; the crystal structure of SrOs2O6 is formed by the layers of OsO6 octahedra having common edges and forming a honeycomb type lattice. The structural and electronic properties of SrOs2O6 were investigated by the first-principal calculations. An antiferromagnetic structure was found to be energetically favorable for the studied compound.


2022 ◽  
Vol 307 ◽  
pp. 130993
Author(s):  
Akari Narayama Sosa ◽  
Brandom Jhoseph Cid ◽  
Ivonne Judith Hernández-Hernández ◽  
Álvaro Miranda

2021 ◽  
Author(s):  
Leihao Feng ◽  
Xi Zhang ◽  
Quan Zheng ◽  
Ya Nie ◽  
Gang Xiang

Abstract The structural and electronic properties of two-dimensional (2D) SiAs2/GeAs2 van der Waals heterostructure (vdWH) and its applications are investigated by combing first-principles calculations and Silvaco Atlas simulations. The stable SiAs2/GeAs2 vdWH exhibits an indirect bandgap of 0.99 eV in type II band alignment for light detection and energy harvesting. The vdWH can exhibit a direct bandgap up to 0.66 eV by applying an appropriate electric field (Eext). Due to the Eext induced charge redistribution, its band alignment can be transformed from type II to type I for light-emitting. Further simulation shows that the band alignment of SiAs2/GeAs2 vdWH can be tuned back and forth between type II and type I by gate voltage in a single field-effect transistor for multiple functional applications. These results may be useful for applications of the SiAs2/GeAs2 heterostructure in future electronic and optoelectronic devices.


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