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Title: Diffusion of Cd and Te adatoms on CdTe(111) surfaces: A computational study using density functional theory

CdTe is one of the most promising semiconductor for thin-film based solar cells. Here we report a computational study of Cd and Te adatom diffusion on the CdTe (111) A-type (Cd terminated) and B-type (Te terminated) surfaces and their migration paths. The atomic and electronic structure calculations are performed under the DFT formalism and climbing Nudge Elastic Band (cNEB) method has been applied to evaluate the potential barrier of the Te and Cd diffusion. In general the minimum energy site on the surface is labeled as A{sub a} site. In case of Te and Cd on B-type surface, the sub-surface site (a site just below the top surface) is very close in energy to the A site. This is responsible for the subsurface accumulation of adatoms and therefore, expected to influence the defect formation during growth. The diffusion process of adatoms is considered from A{sub a} (occupied) to A{sub a} (empty) site at the nearest distance. We have explored three possible migration paths for the adatom diffusion. The adatom surface interaction is highly dependent on the type of the surface. Typically, Te interaction with both type (5.2 eV for A-type and 3.8 eV for B-type) is stronger than Cd interactions(2.4more » eV for B-type and 0.39 eV for A-type). Cd interaction with the A-type surface is very weak. The distinct behavior of the A-type and B-type surfaces perceived in our study explain the need of maintaining the A-type surface during growth for smooth and stoichiometric growth.« less
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Department of Physics, Savitribai Phule Pune University (SPPU), Pune-411007 (India)
  2. Center for Development of Advanced Computing (C-DAC), SPPU campus, Pune 411007 (India)
  3. Chemistry Division, Bhabha Atomic Research Center, Mumbai, 400085 (India)
  4. Department of Electronic Science, Savitribai Phule Pune University (SPPU), Pune-411007 (India)
  5. (SPPU), Pune-411007 (India)
Publication Date:
OSTI Identifier:
22454431
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 1; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CADMIUM TELLURIDES; DENSITY FUNCTIONAL METHOD; DIFFUSION; ELECTRONIC STRUCTURE; INTERACTIONS; SOLAR CELLS; SURFACES; THIN FILMS