Polyaniline (<i>C</i>3<i>N</i>) nanoribbons: Magnetic metal, semiconductor, and half-metal

Tagani, Meysam Bagheri; Vishkayi, Sahar Izadi

doi:10.1063/1.5042207

Cited by 30 publications

(21 citation statements)

References 37 publications

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“…Bilayer C 3 N shows anisotropic carrier mobility [30] and high thermal conductivity [31]. We studied C 3 N nanoribbons and found that some of them can be half-metal [32].…”

Section: Mahmood Et Al Has Recently Synthesized a New 2d Planner Matmentioning

confidence: 99%

Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet

Tagani

2018

Computational Materials Science

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Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline sheet C 3 NH using density functional theory. Results show that the C 3 NH sheet is an insulator with a band gap more than 5eV . The sheet is quasi planner and dynamically stable confirmed by phonon band structure.Young modulus of the sheet is 275N/m. Ab-initio molecular dynamics simulations show that the C 3 NH sheet can be stable at 1000K indicating a high melting point. Tensile strain reduces the band gap of the sheet and electron effective mass. In return, hole effective mass is strongly dependent on the strain direction so that strain along zigzag (armchair) increases (reduces) hole effective mass. our findings show that C 3 NH sheet is a promising candidate for electronic and optoelectronic applications and strain engineering can be used to tune its properties.

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“…Bilayer C 3 N shows anisotropic carrier mobility [30] and high thermal conductivity [31]. We studied C 3 N nanoribbons and found that some of them can be half-metal [32].…”

Section: Mahmood Et Al Has Recently Synthesized a New 2d Planner Matmentioning

confidence: 99%

Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet

Tagani

2018

Computational Materials Science

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“…On the other side, for thermally insulating and thermoelectric materials, a component with the minimal thermal conductivity is more suitable to reduce the energy losses or to improve the thermal to electric energy conversion efficiency, respectively. Accordingly the accurate evaluation of a material's thermal conductivity is a fundamental issue for benchmarking relevant materials for a given application purpose [5][6][7][8][9][10][11]. While for the bulk materials there exist various experimental ways for estimating the thermal conductivity, when the size of the materials decreases and approach the nanoscale, this can turn into a challenging and complicated task.…”

Section: Introductionmentioning

confidence: 99%

Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials

et al. 2020

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It is well-known that the calculation of thermal conductivity using classical molecular dynamics (MD) simulations strongly depends on the choice of the appropriate interatomic potentials. As proven for the case of graphene, while most of the available interatomic potentials estimate the structural and elastic constants with high accuracy, when employed to predict the lattice thermal conductivity they however lead to a variation of predictions by one order of magnitude. Here we present our results on using machine-learning interatomic potentials (MLIPs) passively fitted to computationally inexpensive ab-initio molecular dynamics trajectories without any tuning or optimizing of hyperparameters. These first-attempt potentials could reproduce the phononic properties of different two-dimensional (2D) materials obtained using density functional theory (DFT) simulations. To illustrate the efficiency of the trained MLIPs, we consider polyaniline C 3 N nanosheets. C 3 N monolayer was selected because the classical MD and different first-principles results contradict each other, resulting in a scientific dilemma. It is shown that the predicted thermal conductivity of 418 ± 20 W mK −1 for C 3 N monolayer by the non-equilibrium MD simulations on the basis of a first-attempt MLIP evidences an improved accuracy when compared with the commonly employed MD models. Moreover, MLIP-based prediction can be considered as a solution to the debated reports in the literature. This study highlights that passively fitted MLIPs can be effectively employed as versatile and efficient tools to obtain accurate estimations of thermal conductivities of complex materials using classical MD simulations. In response to remarkable growth of 2D materials family, the devised modeling methodology could play a fundamental role to predict the thermal conductivity.

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“…These 2D lattices were also found to show strain-tunable band gap, which is desirable for sensing applications. The optical and electronic properties of these novel 2D systems were also explored in the several recent theoretical works [23][24][25][26][27][28][29][30][31][32]. In general, theoretical studies offer unique tools to investigate the material properties of 2D based materials [33][34][35][36][37][38][39].…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

et al. 2019

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Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.

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Polyaniline (C3N) nanoribbons: Magnetic metal, semiconductor, and half-metal

Cited by 30 publications

References 37 publications

Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet

Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet

Efficient machine-learning based interatomic potentialsfor exploring thermal conductivity in two-dimensional materials

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

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