Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters
Abstract
The structural and electronic transport properties of GaxNy(x + y = 5) clusters are studied based on density functional theory (DFT). Their most stable structures are proved to be planar by the particle swarm optimization (PSO) algorithm, and have decreasing binding energies with the increasing number of Ga atom in clusters. The electronic transport properties of these clusters connected with two Al(1 0 0) electrodes are calculated by combining nonequilibrium Green’s-function (NEGF) with DFT. Most of them have an equilibrium conductance of above 1.0G0, except for G1N4(∼0.4G0). Negative differential resistance (NDR) phenomenon of different level is observed in their I-V curves in bias ranges of from - 1.1 to - 0.8 V and from 0.7 to 1.1 V.
- Publication:
-
International Journal of Modern Physics B
- Pub Date:
- November 2019
- DOI:
- 10.1142/S0217979219503478
- Bibcode:
- 2019IJMPB..3350347L
- Keywords:
-
- Density functional theory;
- particle swarm optimization;
- electronic transport properties;
- cluster;
- GaN cluster;
- 31.15.A-;
- 61.50.Ah;
- 05.60.Gg;
- 73.23.-b;
- 61.46.Bc;
- Ab initio calculations;
- Theory of crystal structure crystal symmetry;
- calculations and modeling;
- Quantum transport;
- Electronic transport in mesoscopic systems;
- Clusters