Effects of vacancies on electronic and optical properties of GaN nanosheet: A density functional study

Valedbagi, Sh.; Elahi, Seyed Mohammad; Abolhassani, M. R.; Fathalian, Ali; Esfandiar, Ali

doi:10.1016/j.optmat.2015.06.049

Cited by 35 publications

(14 citation statements)

References 38 publications

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“…11-(a) shows the value of static dielectric constant for pristine(x=0.00%) bilayer along xx and zz directions as 1.113 and 1.001respectively. As we approach the higher energy the static dielctric constant along ǫ xx reaches zero for 4B vacancy at energy 1.0eV and it becomes negative due to the intraband transition in between 1.0-1.5eV thus enabling the occurence of plasmonic vibrations at this energy range [5,67]. Whereas, for ǫ zz all values of the static dielectric constant remains positive corresponding to interband transitions with maximum value of 2.48 for 4B vacancy system [67,68].…”

Section: B Optical Propertiesmentioning

confidence: 89%

“…As we approach the higher energy the static dielctric constant along ǫ xx reaches zero for 4B vacancy at energy 1.0eV and it becomes negative due to the intraband transition in between 1.0-1.5eV thus enabling the occurence of plasmonic vibrations at this energy range [5,67]. Whereas, for ǫ zz all values of the static dielectric constant remains positive corresponding to interband transitions with maximum value of 2.48 for 4B vacancy system [67,68]. The imaginary part ǫ2 xx and ǫ2 zz of the dielectric function are presented in Fig.…”

Section: B Optical Propertiesmentioning

confidence: 97%

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Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Chettri

Patra

et al. 2021

Physica E: Low-dimensional Systems and Nanostructures

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Section: B Optical Propertiesmentioning

confidence: 89%

Section: B Optical Propertiesmentioning

confidence: 97%

Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Chettri

Patra

et al. 2021

Physica E: Low-dimensional Systems and Nanostructures

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“…The basic electronic and magnetic properties of a perfect 2D h‐III‐nitride are listed in Table 4 . [ 100,102,106,110–120 ]…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

“…[ 71 ] The absorbance of AlN increases with the layer numbers of h‐AlN from 1 to 4 L. [ 125 ] The absorption of h‐GaN changes with the types of vacancies present, as shown in part III of Figure 10. [ 113 ]…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

2D III‐Nitride Materials: Properties, Growth, and Applications

et al. 2021

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2D III‐nitride materials have been receiving considerable attention recently due to their excellent physicochemical properties, such as high stability, wide and tunable bandgap, and magnetism. Therefore, 2D III‐nitride materials can be applied in various fields, such as electronic and photoelectric devices, spin‐based devices, and gas detectors. Although the developments of 2D h‐BN materials have been successful, the fabrication of other 2D III‐nitride materials, such as 2D h‐AlN, h‐GaN, and h‐InN, are still far from satisfactory, which limits the practical applications of these materials. In this review, recent advances in the properties, growth methods, and potential applications of 2D III‐nitride materials are summarized. The properties of the 2D III‐nitride materials are mainly obtained by first‐principles calculations because of the difficulties in the growth and characterizations of these materials. The discussion on the growth of 2D III‐nitride materials is focused on 2D h‐BN and h‐AlN, as the developments of 2D h‐GaN and h‐InN are yet to be realized. Therefore, applications have been realized mostly based on the 2D h‐BN materials; however, many potential applications are cited for the entire range of 2D III‐nitride materials. Finally, future research directions and prospects in this field are also discussed.

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“…Due to the environmental pollution, effective and inexpensive systems such as novel nanomaterial are used for detection and absorption of toxic and dangerous compounds from environmental system. The novel nanomaterial, which is made from third and fifth elements of the periodic table, attracted the attention of many scientists for this means [7][8][9][10][11][12][13][14][15][16][17][18]. One of them is gallium nitride nanotube.…”

Section: Introductionmentioning

confidence: 99%

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

Hosseini

Rezaei–Sameti

2019

Chem. Methodol.

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The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl2) molecule. The interaction of COCl2 from O, C and Cl sites on the surface of Ga12N12 is investigated by applying the density functional theory (DFT) at the cam-B3LYP/6-31G(d) level of theory. The geometrical and electrical structures, quantum descriptive, thermodynamic parameters, solvent effect, atom in molecule theory (AIM), natural bond orbital (NBO), and the reduced density gradient (RDG) are calculated at the above level of theory. The calculated results indicate that the adsorption of COCl2 on the surface of pristine and Al, P and Al & P doped Ga12N12 is exothermic, as well as Al-doped Ga12N12 is more favorable than P and Al & P doped. The recovery time results for adsorption of COCl2 from O site on the surface of Ga12N12, Al-Ga11N12, Ga12N11P and Al-Ga11N11P are 0.103, 4.69×10 -7 , 3.81×10 -12 and 4.31×10 -7 respectively. As a result, these nanoclusters can be used as sensor devices toward COCl2 molecule. The deformation energy results reveal that the structural change of Ga12N12 and COCl2 at all adsorption states are not significant. The AIM, RDG and NBO results demonstrate that the intermolecular interaction from O site of COCl2 on the surface of pristine, Al, P and Al & P doped Ga12N12 is stronger than C and Cl atoms sites of COCl2 as it is an electrostatic attractive type.

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Effects of vacancies on electronic and optical properties of GaN nanosheet: A density functional study

Cited by 35 publications

References 38 publications

Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

Induced ferromagnetism in bilayer hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites

2D III‐Nitride Materials: Properties, Growth, and Applications

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

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