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

Naderi, Ebadollah, Nanavati, Sachin, Majumder, Chiranjib and Ghaisas, S. V. 2015. Diffusion of Cd and Te adatoms on CdTe(111) surfaces: A computational study using density functional theory. AIP Advances 5 (1) , -. 10.1063/1.4906794

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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 Aa 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 Aa (occupied) to Aa (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(2.4 eV for B-type and 0.39 eV for A-ttype). 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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Institute of Physics (AIP)
ISSN: 2158-3226
Last Modified: 05 Feb 2020 16:45

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