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Atomistic modeling of energy band alignment in CdSeTe surfaces

Journal Article · · Applied Surface Science
 [1];  [2];  [2];  [2];  [3];  [2]
  1. Colorado State Univ., Fort Collins, CO (United States). Dept. of Mechanical Engineering; Colorado State Univ., Fort Collins, CO (United States)
  2. Colorado State Univ., Fort Collins, CO (United States). Dept. of Mechanical Engineering
  3. Synopsys Denmark ApS, Copenhagen (Denmark)
+ Show Author Affiliations
Atomistic modeling based on Desnity Functional Theory (DFT)- 1/2 method coupled with surface Green’s function has been employed to investigate the energy band alignment results in cadmium selenium telluride (CdSeTe) surfaces. The structural and electronic properties of the bulk ternary alloy were established before cleaving the CdSeTe low index surface facets. The dependency of atomic-scale electronic features on different plane orientations was explored by studying the energy band alignment diagrams in the unreconstructed and reconstructed surfaces. While the low index CdSeTe surface geometry reconstructions replicate the CdTe surface geometries, the energy band alignment features of the unreconstructed and reconstructed CdSeTe surfaces differ from those observed in CdTe low index surfaces. The structurally relaxed reconstructed CdSeTe surface results in purely flat bands as opposed to an internal cusp feature observed in CdTe surfaces. The presence of an internal energy cusp in CdTe(111) surfaces is expected to play a key role in enhancing the hole charge transport towards the back of CdTe-only solar cell device and the absence of such feature in CdSeTe surface may explain one of the reason for the lower performance of CdSeTe-only solar cell seen experimentally.
Research Organization:
Colorado State Univ., Fort Collins, CO (United States)
Sponsoring Organization:
USDOE; USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
EE0008177; EE0008557
OSTI ID:
1848701
Alternate ID(s):
OSTI ID: 1776971
Journal Information:
Applied Surface Science, Journal Name: Applied Surface Science Journal Issue: C Vol. 544; ISSN 0169-4332
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
42 ENGINEERING
Cadmium selenium telluride
Chemistry
Density functional theory
Energy band alignment
Materials Science
Physics
Ternary alloy