2023年11月15日 · In our work, we have performed structural and electronic properties calculations for 2D AlN crystal along with 3D AlN crystal based on DFT. A comparative study is also being carried out to unveil how the physical properties changes with dimensionality.

2020年6月15日 · We report theoretical and experimental study of diffusion processes at GaN/AlN interfaces. Using climbing image nudged elastic band method with density functional theory (DFT) we have calculated migration barriers for vacancy-mediated self-diffusion in group-III element sublattice in AlN and GaN, for Ga diffusion in AlN and for Al diffusion in GaN.

2021年3月1日 · Aluminum nitride nanotubes with different diameter are investigated. Increasing diameter of AlNNTs changes notably the electronic structure. The energy gap and hardness enhances with increase diameter of AlNNTs. The structural stability improves with increasing diameter of AlNNTs.

2024年7月19日 · In this work, we present a machine-learned molecular dynamics force field (MLFF) for AlN constructed by fitting an artificial neural network to an underlying DFT dataset. Using our trained MLFF, we can predict the energies, forces, and phonon dispersions of AlN with the accuracy of DFT at dramatically lower computational cost.

2024年11月15日 · Using density-functional theory (DFT) at the CAM-B3LYP/6-311G(3d,2p) basis set level, we have systematically optimized the geometries of the (AlN) 12 cluster. Furthermore, the structural and thermodynamic changes of these clusters under the external electric field (EEF) were investigated.

2023年12月1日 · In this study, we employ density functional theory (DFT) calculations to investigate the mechanical, electronic, thermodynamic, and optical properties of two additional group-III counterparts of BPN: gallium nitride (BPN-GaN) and aluminum nitride (BPN-AlN).

2024年11月6日 · Based on Density Functional Theory (DFT) calculations, we investigate the structural and energetics properties of the atomic hydrogen adsorption on two-dimensional (2D) hexagonal AlN. The obtained results show that hydrogen in hollow site induces volume expansion (~ 1.12%) of AlN monolayer.

2021年2月26日 · Recently, Zhang et al studied three III-nitride compounds (AlN, GaN, and InN in the Pmn2 1 phase) by density functional theory (DFT), and these three compounds are all direct semiconductor materials. In this work, four polymorphs of III–V compound semiconductors ( P 3 1 21-AlN, P 3 1 21-GaN, P 3 1 21-AlP, and P 3 1 21-GaP) are proposed.

In this paper, we performed density functional theory (DFT) calculations to investigate the geometric structures, electronic structures and visible-light absorbance of MoS /AlN heterostructure based on van der Waals interaction. The calculated formation energy indicated that the designed MoS /AlN heterostructure could be experimentally prepared.

Based on the density function theory (DFT) coupled with nonequilibrium Green’s function (NEGF), a comprehensive screening strategy for potential gas-sensing materials toward C3F7CN and decomposition gases is constructed, involving stability, chemical-physical (C-P) conversion ability, speed, repeatability, sensitivity, and selectivity. h-AlN ...