Electronic structure of GaN nanotubes

Sodré, Johnathan M.; Longo, Elson; Taft, Carlton A.; Martins, João B. L.; Santos, José

doi:10.1016/j.crci.2016.05.023

Cited by 23 publications

(21 citation statements)

References 41 publications

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“…First of all, the geometry of the pristine GaNNT was optimized to compare some of its structural and electronic properties with the literature. Therefore, after the geometry optimization, the Ga-N bond length was approximately 1.87 Å along the tube axis and 1.81 Å otherwise, which is in agreement with the works of Sodre et al [26] and Ribeiro et al [27]. The interaction of the NH 3 molecule with the GaNNT surface was performed according the following configurations: (i) the N atom of the molecule over the Ga atom of the nanotube, (ii) the N atom of the molecule over the N atom of the nanotube, (iii) the N atom of the molecule in the center of one of the nanotube hexagons and (iv) the NH 3 molecule inside the nanotube.…”

Section: Methods Of Calculationsupporting

confidence: 91%

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

2021

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In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH 3 , NO 2 and SO 2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO 2 and SO 2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH 3 and NO 2 molecules from the environment, however it may be not applicable to detect or remove SO 2 , because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.

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Section: Methods Of Calculationsupporting

confidence: 91%

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

2021

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“…First of all, the geometry of the pristine GaNNT was optimized to compare some of its structural and electronic properties with the literature. Therefore, after the geometry optimization, the Ga-N bond length was approximately 1.87Å along the tube axis and 1.81Å otherwise, which is in agreement with the works of Sodre et al [26] and Ribeiro et al [27]. The interaction of the NH 3 molecule with the GaNNT surface was performed according the following configurations: (i) the N atom of the molecule over the Ga atom of the nanotube, (ii) the N atom of the molecule over the N atom of the nanotube, (iii) the N atom of the molecule in the center of one of the nanotube hexagons and (iv) the NH 3 molecule inside the nanotube.…”

Section: Nh 3 Interacting With Ganntsupporting

confidence: 91%

Energetic and Electronic Properties of NH3, NO2 and SO2 Interacting with GaN Nanotube: A DFT Study

Silva

Caetano

Guerini

2021

Preprint

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In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO2 and SO2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH3 and NO2 molecules from the environment, however it may be not applicable to detect or remove SO2, because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.

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“…Other researchers have offered shortcuts for simulation of mechanical properties [ 1 , 2 ] and electronic properties [ 3 , 4 ] of NTs with a non-periodic cluster model constructed of an NT segment. The drawback of the method is unphysical effects on the model boundaries which results in inaccuracies of electronic structure reproduction.…”

Section: Introductionmentioning

confidence: 99%

2D Slab Models of Nanotubes Based on Tetragonal TiO2 Structures: Validation over a Diameter Range

et al. 2021

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One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is photocatalytic hydrogen generation from water. Such materials are studied not only experimentally, but also computationally. The bottleneck in computations is insufficient computational power to access realistic systems, especially with water or another adsorbed species, using computationally expensive methods, such as ab initio MD. Still, such calculations are necessary for an in-depth understanding of many processes, while the available approximations and simplifications are either not precise or system-dependent. Two-dimensional models as an approximation for TiO2 nanotubes with (101) and (001) structures were proposed by our group for the first time in Comput. Condens. Matter journal in 2018. They were developed at the inexpensive DFT theory level. The principle was to adopt lattice constants from an NT with a specific diameter and keep them fixed in the 2D model optimization, with geometry modifications for one of the models. Our previous work was limited to studying one configuration of a nanotube per 2D model. In this article one of the models was chosen and tested for four different configurations of TiO2 nanotubes: (101) (n,0), (101) (0,n), (001) (n,0), and (001) (0,n). All of them are 6-layered and have rectangular unit cells of tetragonal anatase form. Results of the current study show that the proposed 2D model is indeed universally applicable for different nanotube configurations so that it can be useful in facilitating computationally costly calculations of large systems with adsorbates.

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Electronic structure of GaN nanotubes

Cited by 23 publications

References 41 publications

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

Energetic and Electronic Properties of NH3, NO2 and SO2 Interacting with GaN Nanotube: A DFT Study

2D Slab Models of Nanotubes Based on Tetragonal TiO2 Structures: Validation over a Diameter Range

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Electronic structure of GaN nanotubes

Cited by 23 publications

References 41 publications

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

Energetic and Electronic Properties of NH3, NO2&nbsp;and&nbsp;SO2&nbsp;Interacting with GaN Nanotube: A DFT Study

2D Slab Models of Nanotubes Based on Tetragonal TiO2 Structures: Validation over a Diameter Range

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Energetic and Electronic Properties of NH3, NO2 and SO2 Interacting with GaN Nanotube: A DFT Study