First principles investigation of dopants and defect complexes in CdSe$_x$Te$_{1-x}$

Rahman, Md Habibur; Rojsatien, Srisuda; Krasikov, Dmitry; Chan, Maria K. Y.; Bertoni, Mariana I.; Mannodi-Kanakkithodi, Arun

doi:10.1016/j.solmat.2025.113857

First principles investigation of dopants and defect complexes in CdSe$$_x$$Te$$_{1-x}$$

Journal Article · Sat Aug 02 00:00:00 EDT 2025 · Solar Energy Materials and Solar Cells

DOI:https://doi.org/10.1016/j.solmat.2025.113857· OSTI ID:3021419

Rahman, Md Habibur ^[1]; ^[2]; ^[3]; ^[4]; Bertoni, Mariana I. ^[2]; ^[1]

Purdue Univ., West Lafayette, IN (United States)
Arizona State Univ., Tempe, AZ (United States)
First Solar, Inc., Perrysburg, OH (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States). Center for Nanoscale Materials (CNM)

Se alloying is a common approach to improve the performance of CdTe solar cells by tuning the bandgap, defect levels, and carrier density. A fundamental understanding of these improvements, specifically the effect of Se alloying on the behavior of defects and dopants in CdTe, remains unclear. Here, in this work, we present a density functional theory (DFT) study of point defect energetics in CdTe and CdSe_xTe_1-x with x = 0.25, leading to a comparison of how native defects, dopants (As and Cu), impurities (Cl and O), and related defect complexes behave in CdTe vs CdSe_xTe_1-x. Our calculations, performed by combining semi-local and nonlocal hybrid functionals, show a general lowering of the formation energies of native defects as well as substitutional defects formed by As and Cl upon Se addition. For successful p-type doping with As, destabilizing Cl-based defects in the CdSeTe lattice would be essential. We find evidence for some low-energy defect complexes of As, Cl, and O in CdSe_0.25Te_0.75. The computed defect formation energies further enable estimates of temperature-dependent defect concentrations and self-consistent Fermi levels. A comparison of defect energetics with the energies of impurity phases reveals that As, Cu, Cl, and O overwhelmingly prefer being segregated to unwanted As₂O₅, AsCl₃, Cd₂AsCl₂, and CuO_x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe_0.25Te_0.75 than in CdTe. Overall, our work presents a list of likely defects and complexes in CdTe and Se-incorporated CdTe, paving the way to explain and mitigate limited dopant activation in experimental observations.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

Other Award/Contract Number:: 0009332
37989
21090590
22057223

OSTI ID:: 3021419

Journal Information:: Solar Energy Materials and Solar Cells, Journal Name: Solar Energy Materials and Solar Cells Vol. 293; ISSN 0927-0248

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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