Gated Ultra-Thin Body Structure

vaex03.in : Gated Ultra-Thin Body Structure

Requires: Victory Atomistic
Minimum Versions: Victory Atomistic 1.0.0.R

This example demonstrates the capability to calculate electronic bandstructures, potential and charge distribution in gated ultra-thin body structure[1].

The Material section part contains the crystal structures with name "MoS2". The detalied info resides in the all.mat file containing critical dimension for the crystal structure, effective mass or dielectric constants. The hamiltonian file is pointed to by option hich is created by wannier90 and post-processed for each atoms having the same orbital number. The readin_atom_xyz_file contains the xyz coordinates of the unit cell with their atomic names indexed if duplicated, e.g. Mo1, Mo@. The number_of_orbitals specified orbital numbers for each atom in the wannier process.

The stucture is altogether the intersection of the atomic domain and the Region specified by it's coordinates. In the Domain section, a pseudomorphic domain is created by repetitionof a single unit cell with desired repeated number of unit cells. The device is periodic in the xy directions while seperated into 3 regions in the z direction. Region 1 decides the MoS2 layer number. Region 2 decides the oxide thickness. Region 3 decides the air thickness.

The poisson equation is solved with electron and holes density calculated from EK_e and EK_hi, respectively. The differential equation is solved with finite element method on a mesh provided by /continuum/ solver with mesh tunable by options /dx/, /dy/, /dz/. The nonlinear equation is iterated with numerical options and convergence criterial specified in the /poisson_device/ solver.

Schroedinger solves conduct eigenvalue calculation for the hamiltonian with the Bloch phase due to the periodicity. /EK1/ and /EK2/ solver calculates along specific k path, along high symmetry point, designated by /k_points/. EK1 solves with zero potential while EK2 is solved with hamiltonian added with the self-convergedly solved potential from the /poisson_device/ solver.

Publication: [1] K. C. Wang, T. K. Stanev, D. Valencia, J. Charles, A. Henning, V. K. Sangwan, A. Lahiri, D. Mejia, P. Sarangapani, M. Povolotskyi, A. Afzalian, J. Maassen, G. Klimeck, M. C. Hersam, L. J. Lauhon, N. P. Stern, and T. Kubis, “Control of interlayer physics in 2H transition metal dichalcogenides,” J. Appl. Phys., vol. 122, no. 22, 2017.

To load and run this example, select the Load button in DeckBuild > Examples. This will copy the input file and any support files to your current working directory. Select the Run button in DeckBuild to execute the example.