Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

Nicholson, Anthony P.; Martinez, Umberto; Shah, Akash; Thiyagarajan, Aanand; Sampath, Walajabad S.

doi:10.1016/j.apsusc.2020.146832

Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

Journal Article · Wed Jun 10 00:00:00 EDT 2020 · Applied Surface Science

DOI:https://doi.org/10.1016/j.apsusc.2020.146832· OSTI ID:1670794

Nicholson, Anthony P. ^[1]; Martinez, Umberto ^[2]; Shah, Akash ^[3]; Thiyagarajan, Aanand ^[3]; Sampath, Walajabad S. ^[3]

Next Generation Photovoltaics Center, Fort Collins, CO (United States); Colorado State University
Synopsys Denmark ApS, Fruebjergvej 3, Copenhagen (Denmark)
Next Generation Photovoltaics Center, Fort Collins, CO (United States)

An atomic-scale perspective of energy band alignment in CdTe surfaces has not been spatially studied despite the major role surfaces play in forming interfaces within CdTe-based thin film photovoltaic devices. Atomistic modeling based on density functional theory coupled with surface Green’s function is used for calculating energy band alignment of CdTe surfaces. The CdTe(1 0 0) ((1×1) and c(2×2) reconstruction) and CdTe(1 1 1) ((1×1) and (2×2) reconstruction) facets without and with surface relaxation provide insightful band bending characteristics that influence charge carrier transport. Results show that unrelaxed (1×1) CdTe(1 0 0) and CdTe(1 1 1) surfaces bend the valence band downward with surface polarity dictating the surface potential magnitude. The reconstructed CdTe(1 0 0) c(2×2) and CdTe(1 1 1) (2×2) surfaces result in favorable surface electronic features in relation to their unreconstructed variants. In addition, the structurally relaxed CdTe(1 1 1) surfaces develop an internal energy cusp potential that may enhance hole charge transport toward the back of CdTe solar cell devices. In conclusion, energy band alignments calculated within the study lead to a detailed understanding of how CdTe surfaces may affect CdTe-based thin film photovoltaic applications.

View Accepted Manuscript (DOE)

Research Organization:: Colorado State Univ., Fort Collins, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0008557

OSTI ID:: 1670794

Journal Information:: Applied Surface Science, Journal Name: Applied Surface Science Vol. 528; ISSN 0169-4332

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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