Accession Number : ADA623945


Title :   A Method to Formulate the Unit Cell for Density Functional Theory (DFT) Calculations of the Electronic Band Structure of Heterostructures of Two-dimensional Nanosheets


Descriptive Note : Final rept.


Corporate Author : ARMY ARMAMENT RESEARCH DEVELOPMENT AND ENGINEERING CENTER PICATINNY ARSENAL NJ MUNITIONS ENGINEERING TECHNOLOGY CENTER


Personal Author(s) : Weinlandt, Thomas ; Kaplan, Dan ; Swaminathan, Venkataraman


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a623945.pdf


Report Date : Apr 2015


Pagination or Media Count : 20


Abstract : A method for formulating the unit cell of arbitrarily stacked, two-dimensional (2D) transition metal dichalcogenides is presented. Geometrical considerations and genetic algorithms are used to minimize the number of unit cells utilized in the construction of a supercell which may accommodate the lattice constants of arbitrary 2D and other close-packed materials. Supercells for various combinations of layered 2D transition metal dichalcogenides are calculated and their electronic band structures are simulated using density functional theory. Results are compared with previously reported density functional theory simulations from the literature.


Descriptors :   *TRANSITION METAL COMPOUNDS , CHALCOGENS , CRYSTAL LATTICES , DENSITY FUNCTIONAL THEORY , GENETIC ALGORITHMS , TWO DIMENSIONAL


Subject Categories : Solid State Physics


Distribution Statement : APPROVED FOR PUBLIC RELEASE