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

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.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2015
Accession Number
ADA623945

Entities

People

  • Dan Kaplan
  • Thomas Weinlandt
  • Venkataraman Swaminathan

Organizations

  • United States Army Armament Research, Development and Engineering Center

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Band Structures
  • Bravais Lattices
  • Crystal Lattices
  • Crystal Structure
  • Crystals
  • Density Functional Theory
  • Energy Bands
  • Genetic Algorithms
  • Geometry
  • Heterojunctions
  • Materials
  • Metals
  • Transition Metals
  • Transitions
  • Two Dimensional
  • Two-Dimensional Materials

Fields of Study

  • Physics

Readers

  • Nanocomposite Materials Science
  • Quantum Chemistry
  • Solar Photovoltaics and Thermoelectric Devices.

Technology Areas

  • AI & ML
  • AI & ML - Bayesian Inference
  • AI & ML - Machine Learning Algorithms
  • Biotechnology
  • Microelectronics
  • Microelectronics - Graphene