Ab initio vibrational and thermal properties of AlN nanowires under axial stress

Mitran, T. L.; Nicolaev, Adela; Nemneş, George Alexandru; Ion, L.; Antohe, S.

doi:10.1016/j.commatsci.2011.05.013

Cited by 12 publications

(6 citation statements)

References 21 publications

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“…As previously observed for boron nitride in [14], the perfect R 1 relaxed nanowire is of graphitelike type ( Fig. 1 -images obtained with xcrysden [15]); the Al-N bonds lengths are indicated in Table 1.…”

Section: Resultsmentioning

confidence: 55%

Ab-initioinvestigation of point-like defects in AlN nanowires

Nicolaev

Mitran

Nemneş

et al. 2012

J. Phys.: Conf. Ser.

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Abstract. We have studied the relaxed atomic configurations and formation energies of intrinsic and some extrinsic point-like defects in atomic-sized würtzite AlN wires, by means of density-functional calculations, using local basis sets. The results indicate that the most likely native defects in small AlN nanowires are interstitial N atoms, while in the case of doping with Si, the impurity is most likely to substitute an Al atom.

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Section: Resultsmentioning

confidence: 55%

Ab-initioinvestigation of point-like defects in AlN nanowires

Nicolaev

Mitran

Nemneş

et al. 2012

J. Phys.: Conf. Ser.

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“…Using the phononic transmission functions we determine the thermal conductance, calculated according to the relation [36,37]:…”

Section: Resultsmentioning

confidence: 99%

Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

2017

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In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric devices. Armchair and zig-zag halogenated PG nanoribbons are analyzed comparatively. The electronic properties are consistent with the expected behavior for the two types of terminations, however with marked influences introduced by the different halogen atoms. Depending on the pore sizes and halogen type pseudo-gaps in the phononic band structure are visible in the low frequency range, which are particularly important for the thermal conduction at low temperatures. The gaps are systematically displaced towards lower energies as the atomic number of the halogen increases. At the same time, the electronic gap decreases, which is also essential for attaining a large figure of merit in a thermoelectric device. This indicates the possibility of tuning both electronic and thermal properties of PG structures by halogen passivation.

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“…The vibrational properties of small diameter AlN nanowires were investigated using first-principles calculations. 143 The effect of orientation on the frequency of the RBM of silicon nanowires was investigated by means of density functional theory approach and employing the generalised gradient approximation. 144 Recently, Martı ´nez-Gutie ´rrez and Velasco 145 presented a study on the breathing-mode frequencies of infinitely long cylinders, cylindrical shells and composite cylinders.…”

Section: Breathing-mode Of Nanowiresmentioning

confidence: 99%

“…141 By means of first-principles calculations, the phonon spectrum of silicon nanowires oriented along the (110) direction, with a diameter ranging from 1.0 to 2.4 nm, was studied by Bourgeois et al 142 Recent ab initio calculation showed that the breathing-mode frequency of silicon nanowire was consistently diameter-dependent with the form The vibrational properties of small diameter AlN nanowires were investigated using first-principles calculations. 143 The effect of orientation on the frequency of the RBM of silicon nanowires was investigated by means of density functional theory approach and employing the generalised gradient approximation. 144 Recently, Martínez-Gutiérrez and Velasco 145 presented a study on the breathing-mode frequencies of infinitely long cylinders, cylindrical shells and composite cylinders.…”

Section: Breathing-mode Of Nanowiresmentioning

confidence: 99%

Analysis of radial breathing-mode of nanostructures with various morphologies: a critical review

Ghavanloo

Fazelzadeh

Rafii-Tabar

2015

International Materials Reviews

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Knowledge about the vibrational characteristics of nanostructures is of fundamental interest, since it is a signature of their morphology and it can be utilised to predict their material properties. Radial breathing-mode (RBM) is a special vibrational mode, displayed by the nanostructures, and can be observed experimentally. Over the past two decades, the study of the RBM of the nanostructures has attracted much attention because of its importance in such applications as structural and material property characterisations. This paper reviews recent theoretical and experimental studies on the RBM frequencies of nanostructures with various morphologies. There is a one-to-one correspondence between the geometrical characteristics of the nanostructures and their RBM frequencies. An overview of the current literature discussing the RBM frequency of carbon nanostructures and their geometrical characterisation is presented first. Authors then discuss the theoretical and experimental studies on the breathing-modes of spherical nanoparticles. Different approaches, which have been utilised to obtain the RBM frequency of circular nanowires, are then reviewed. Finally, conclusions and recommendations for further research in this field are provided. To the best of our knowledge, a specialised review addressing the RBM of the nanostructures has not been available so far. This work is likely to fill this gap.

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Ab initio vibrational and thermal properties of AlN nanowires under axial stress

Cited by 12 publications

References 21 publications

Ab-initioinvestigation of point-like defects in AlN nanowires

Ab-initioinvestigation of point-like defects in AlN nanowires

Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

Analysis of radial breathing-mode of nanostructures with various morphologies: a critical review

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