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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hybrid Functional Calculations for Antimony Doping in CdTe

CdTe-based solar cells are leading thin-film photovoltaic technology, with efficiencies over 22%, but still much lower than the theoretical maximum of 29%. Further improvements will rely on increasing the open-circuit voltage Voc, which, in turn, depends on carrier density and lifetime. Using hybrid density functional calculations, we investigate Sb doping of CdTe, focusing on its limitation as shallow acceptor and the formation of compensating AX center. Paying special attention to supercell size and effects of spin-orbit coupling, we predict an ionization energy of 116 meV in the dilute limit, much closer to recent experimental value of 103 meV from temperature-dependent Hall measurements in bulk single crystals, and in contrast to much larger values from previous calculations. We also find that the Sb-related AX centers are not major compensation centers in Sb-doped CdTe.

14 SOLAR ENERGY↗
DOE OSTI2025

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

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 x Te 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 x Te 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 0.25 Te 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 As 2 O 5 , AsCl 3 , Cd 2 AsCl 2 , and CuO x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe 0.25 Te 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.

CdTe↗
DOE OSTI2023

Distribution of Copper States, Phases, and Defects across the Depth of a Cu-Doped CdTe Solar Cell

Copper has been used as a p-type dopant in cadmium telluride (CdTe) for decades. However, the density of Cu atoms in the finished device is much higher than that of holes, which means that most Cu atoms are not activated as acceptors during incorporation. Furthermore, studies have demonstrated that the distribution of copper (Cu) atoms across the device is highly inhomogeneous, with reports citing Cu substitution on Cd sites and segregation to grain boundaries. Fast diffusion along these boundaries and Cu accumulation at the CdTe/CdS interface have also been observed and validated computationally. These levels of inhomogeneity make it difficult to accurately characterize and correlate the performance with the nature of the Cu atomic species present. To address this challenge, we utilize X-ray microscopy and, specifically, nanoscale fluorescence-mode X-ray absorption near-edge structure to resolve the atomic Cu environment throughout the depth of the CdTe layer. Our results suggest that the majority of Cu atoms are in the form of Cu x Te phases (or similar local environments) near the ZnTe|CdTe interface, Cu x O phases in the CdTe absorber, and present in various oxidation states, including Cu 1+ and Cu 2+ , near the CdS/CdTe junction. Here this work also provides experimental evidence for the first time of the presence of CuS around the ZnTe|CdTe interface and the hypothesized Cu Cd -Cl i complex in the CdTe absorber.

14 SOLAR ENERGY↗
DOE OSTI2021

Mechanisms for long carrier lifetime in Cd(Se)Te double heterostructures

II–VI semiconductors are used in numerous electro-optical applications. For example, CdTe-based solar technology is cost competitive with other electricity generation sources, yet there is still significant room to improve. Carrier lifetime has historically been well below the radiative recombination limit. Lifetimes reaching beyond 100 ns can significantly enhance performance and enable novel device structures. Here, double heterostructures (DHs) with passivated interfaces demonstrate lifetimes exceeding 1 µs, yet this appears only for CdSeTe and not for CdTe DHs. We compare the passivation mechanisms in CdTe and CdSeTe DHs. CdSeTe lifetimes on the order of 1 µs correspond to a combination of superior intragrain lifetime, extremely low grain boundary recombination and greater Te4+ interfacial presence compared to CdTe.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A New Low-Temperature Approach for Efficient and Low-Cost Group V Doping in CdTe Thin Film Solar Cells (Final Technical Report)

The goal of this project is to develop a highly efficient low-temperature ex-situ Group V diffusion doping approach in the CdCl 2 treated polycrystalline CdTe film using the group V chlorides (i.e., PCl 3 , AsCl 3 , SbCl 3 , and BiCl 3 ) as dopants source. For the first time, our innovative doping strategies through the low-temperature ex-situ Group V doping process in polycrystalline CdSeTe successfully demonstrated a promising power conversion efficiency of ~19% compared to the Cu-doped counterparts. Our newly developed low-temperature ex-situ group V doping allows dedicated control of group V diffusion amount, generates a desirable depth profile, and is completely compatible with commercial CdTe module manufacturing. We built the partnership with the largest CdTe solar module manufacturing in the US, e.g., First Solar, Inc to further develop these low-temperature diffusion doped CdSeTe solar cells. Our technology was granted US Patent No. US11257977B2. In this project, we systematically investigate and characterize the new ex-situ group V doping mechanisms, defect chemistry, microstructure, and device physics in CdTe solar cells by combining experimental and theoretical means to pave the way to achieve lower cost toward $\$$0.02/kWh and higher power conversion efficiency (PCE) toward 25% in polycrystalline CdTe solar technology. This project will benefit the public by providing more affordable solar electricity and provide an effective way to address climate change.

14 SOLAR ENERGY↗
DOE OSTI2026

Understanding Defect Activation and Kinetics in Next Generation CdTe Absorbers

This project investigated the role of defects and dopants in cadmium telluride (CdTe) solar cells to improve efficiency and long-term stability. Advanced X-ray microscopy and spectroscopy techniques were used to map composition, identify defect structures, and measure charge collection at the nanoscale. These experimental results were combined with computational modeling to understand how dopants such as copper and arsenic interact with other elements during processing. The study found that many dopants become electrically inactive due to the formation of complexes with chlorine and oxygen, limiting carrier concentration and device performance. It also showed that selenium, used to enhance efficiency, can migrate within the material during both manufacturing and operation, altering local structure and potentially affecting stability. The project developed new diagnostic and analysis tools for studying photovoltaic materials and provided a mechanistic understanding of key performance limitations. These insights support the development of more efficient, stable, and cost-effective CdTe solar technologies for large-scale energy deployment.

14 SOLAR ENERGY↗
DOE OSTI2021

Imaging CdCl 2 defect passivation and formation in polycrystalline CdTe films by cathodoluminescence

Polycrystalline thin-film solar cells are attractive for low-cost photovoltaics, but their efficiencies are hindered by material quality issues. State-of-the-art CdTe solar cells use CdCl 2 annealing treatments whose effects are still being discovered at a fundamental level. Here, a series of CdTe samples with different annealing temperatures is investigated with high-resolution hyperspectral cathodoluminescence mapping measured at both room temperature and low temperature on the same microscopic areas. A statistical analysis over a large number of grains is combined with a local analysis at grain boundaries. The results elucidate the dynamic interplay between grain boundary and intragrain defect passivation and formation, in the midst of grain growth. The CdCl 2 annealing initially contributes to an increase of the grain size and the passivation of both grain boundaries and grain interiors, increasing the overall luminescence and diffusion length. For higher annealing temperatures, a further increase of grain size is counterbalanced by the rise of bulk defects. The results illustrate the tradeoffs that lead to an optimal annealing temperature, as well as new methods for understanding defect passivation and creation in thin film solar cells.

14 SOLAR ENERGY↗
DOE OSTI2023

The role of native defects and their diffusivity in CdTe

CdTe is a leading thin-film technology for solar-cell applications. Basic features such as the optimum band gap of 1.5 eV and simple manufacturing process have been driving the research on improving the current record efficiency of 22% for CdTe solar cells toward the theoretical limit of 32%. Low p-type doping and short carrier lifetimes in the CdTe absorber have been suggested as the main limiting factors and attributed to defect compensation and carrier recombination. Understanding the role of point defects and impurities in CdTe is crucial to solving these problems. Despite many years of research, the sources of compensation and the microscopic recombination mechanisms are still unclear. By using hybrid density functional calculations with spin-orbit coupling and large supercells, we investigate the electronic properties, the formation energies, and the diffusivities of the native defects in CdTe. As possible sources of compensation for p-type conductivity, we discuss the structural and electronic properties of Cd interstitial, Te vacancies, and TeCd antisites. The stability of each defect is discussed in terms of both the defect formation energy and the migration barrier. We also address possible mechanisms that lead to non-radiative recombination.

14 SOLAR ENERGY↗
DOE OSTI2024

Point defects in CdTe and CdSeTe alloy: a first principles investigation with DFT+U

CdTe and its alloy CdSeTe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can significantly affect their performance. As a result, understanding the defect formation and recombination processes in CdTe and CdSeTe alloy is of great importance. In recent years, density functional theory (DFT) calculations have emerged as a powerful tool for investigating the properties of defects in semiconductors. In this paper, we use DFT+U calculations to comprehensively study the properties of intrinsic defects as well as extrinsic defects induced by commonly used dopants, such as Cu and group V elements, in CdTe and CdSeTe alloy. This work provides insights into the effects of these defects on the electrical and optical properties of the material.

14 SOLAR ENERGY↗
NASA NTRS2001

Annealing of Solar Cells and Other Thin Film Devices

Annealing is a key step in most semiconductor fabrication processes, especially for thin films where annealing enhances performance by healing defects and increasing grain sizes. We have employed a new annealing oven for the annealing of CdTe-based solar cells and have been using this system in an attempt to grow US on top of CdTe by annealing in the presence of H2S gas. Preliminary results of this process on CdTe solar cells and other thin-film devices will be presented.

Escobar, Hector↗
DOE OSTI2021

Multimodal X-ray Microscopy: The Kinetics of Cu in CdTe Absorbers

The behavior of solar cells is very often limited by inhomogeneously distributed nanoscale defects. This is the case throughout the entire lifecycle of the solar cell, from the distribution of elements and defects during solar cell growth as well as the charge-collection and recombination during operation, to degradation and failure mechanisms due to impurity diffusion, crack formation, and irradiation- and heat-induced cell damage This has been known for a while in the field of crystalline silicon, but inhomogeneities are far more abundant in polycrystalline materials, and are the limiting factor in thin-film solar cells where grain sizes are often on the order of the diffusion length. We showed that the high penetration of hard X-rays combined with the high sensitivity to elemental distribution, structure, and spatial resolution offers a unique avenue for highly correlative studies at the nanoscale. We presented results on Cu-doped CdTe, where carrier collection is directly correlated to the kinetics of Cu inside the absorber and the particular Cu-phases at the ZnTe/CdTe interface. We complemented the results with modeling using PVRD-FASP and PyCDTS, where the X-ray beam induced profile can be reproduced by the equilibrium defect concentrations proposed by the solvers.

Bertoni, Mariana↗
DOE OSTI2021

Distinguishing bulk and surface recombination in CdTe thin films and solar cells using time-resolved terahertz and photoluminescence spectroscopies

Understanding the nature of recombination and its dependence on defects and interfaces is essential for engineering materials and contacts for higher open circuit voltage (V oc ) and power conversion efficiency in photovoltaic (PV) devices. Time-resolved photoluminescence (TRPL) has conventionally been used to evaluate recombination, but carrier redistribution often dominates the response at short times. In this work, we report on the quantification of carrier dynamics and recombination mechanisms by complementary use of both time-resolved terahertz spectroscopy (TRTS) and TRPL combined with numerical modeling of the continuity equations and Poisson’s equation. We have demonstrated this approach using CdTe thin films. A thin film stack with CdTe fabricated by vapor transport deposition and treated with CdCl 2 exhibited a bulk lifetime of 1.7 ± 0.1 ns, negligible CdTe/CdS interface recombination velocity, and back surface recombination velocity of 6.3 ± 1.3 x10 4 cm/s. In contrast, a film stack without CdCl 2 treatment had a bulk lifetime of only 68 ± 12 ps and a higher interface recombination velocity of 4 ± 2 x10 8 cm/s. By determining the locus and mechanisms of performance-limiting recombination, we can accelerate the development of thin-film PVs with higher V oc and efficiency. While the method has been demonstrated here using CdTe, it is also applicable to perovskites, Cu(InGa)Se 2 , Cu2ZnSn(S,Se) 4, and emerging technologies.

14 SOLAR ENERGY↗
DOE OSTI2022

Atomically thin interlayer phase from first principles enables defect-free incommensurate SnO2/CdTe interface

Advancing optoelectronic and emerging technologies increasingly requires control and design of interfaces between dissimilar materials. However, incommensurate interfaces are notoriously defective and rarely benefit from first-principles predictions, because no explicit atomic-structure models exist. Here, we adopt a bulk crystal structure prediction method to the interface geometry and apply it to SnO2/CdTe heterojunctions without and with the addition of CdCl2, a ubiquitous and beneficial, but abstruse processing step in CdTe photovoltaics. Whereas the direct SnO2/CdTe interface is highly defective, we discover a unique two-dimensional CdCl2 interphase, unrelated to the respective bulk structure. It facilitates a seamless transition from the rutile to zincblende lattices and removes defect-states from the interface bandgap. Implementing the predicted interface electronic structure in device simulations, we demonstrate the theoretical feasibility of bufferless oxide-CdTe heterojunction solar cells approaching the Shockley–Queisser limit. Our results highlight the broader potential of designing atomically thin interlayers to enable defect-free incommensurate interfaces.

14 SOLAR ENERGY↗
DOE OSTI2022

Reduced Recombination and Improved Performance of CdSe/CdTe Solar Cells due to Cu Migration Induced by Light Soaking

The performance of CdTe solar cells has advanced impressively in recent years with the incorporation of Se. Instabilities associated with light soaking and copper reorganization have been extensively examined for the previous generation of CdS/CdTe solar cells, but instabilities in Cu-doped Se-alloyed CdTe devices remain relatively unexplored. In this work, we fabricated a range of CdSe/CdTe solar cells by sputtering CdSe layers with thicknesses of 100, 120, 150, 180, and 200 nm on transparent oxide-coated glass and then depositing CdTe by close-spaced sublimation. After CdCl 2 annealing, Cu-doping, and back metal deposition, a variety of analyses were performed both before and after light soaking to understand the changes in device performance. The device efficiency was degraded with light soaking in most cases, but devices fabricated with a CdSe layer thickness of 120 nm showed reasonably good efficiency initially (13.5%) and a dramatic improvement with light soaking (16.5%). Here, the efficiency improvement is examined within the context of Cu ion reorganization that is well known for CdS/CdTe devices. Low-temperature photoluminescence data and V oc versus temperature measurements indicate a reduction in nonradiative recombination due to the passivation of defects and defect complexes in the graded CdSe x Te 1–x layer.

CdSexTe1−x↗
DOE OSTI2020

Spatially and Spectrally Resolved Defects in Polycrystalline CdTe Thin Films Revealed by Quantitative Cathodoluminescence

Increasing the grain size is a potential strategy to reduce grain-boundary recombination and improve performance of thin-film solar cells. Here, CdTe thin films with a range of grain sized were produced by varying the CdC1 2 post-deposition treatment temperature. We use high-resolution cathodoluminescence (CL) microscopy to study recombination and shallow defect levels in detail. Intensities from room temperature CL maps were compared across samples. We find that the CL intensity initially increases with grain size, as expected, but then plateaus as the grain size is increased further. The plateau is correlated with a decrease in the characteristic length-related to the carrier diffusion length-determined from CL intensity profiles near grain boundaries. In addition, low-temperature CL measurements demonstrate the evolution of the defect levels with CdC1 2 temperature.

cadmium telluride thin films↗
DOE OSTI2020

Defect Study of Group V Doped CdTe By Thermoelectric Effect Spectroscopy

Shallow acceptors in single crystal CdTe induced by Group V (P, As, and Sb) doping are identified by thermoelectric effect spectroscopy (TEES). Understanding defects in Group V doped CdTe is critical to improving and controlling the acceptor density and lifetime in the absorber material which is an important factor determining the open circuit voltage and efficiency in CdTe solar cells.

14 SOLAR ENERGY↗
DOE OSTI2023

Nanometer-scale electrical potential imaging on absorber of CdSeTe solar cells

Here, we report on nm-scale electrical potential imaging throughout As-doped and Cu-doped CdSeTe absorbers using Kelvin probe force microscopy (KPFM). The potential imaging was conducted both laterally and vertically on beveled films using ion milling at small glancing angle. KPFM images electrical potential on the beveled surface and assesses defect charging in the subsurface region within a screening length from the beveled surface. We found that the grain boundaries were positively charged and that there were significant potential fluctuations in both grain boundary versus grain interior and intragrain. We further found that these potential fluctuations decreased significantly toward the front interface. Time of flight secondary ion mass spectrometry imaging shows that Se content increased toward the front interface, consistent with Se passivation of defects. The potential fluctuation was induced by defect charging, and the results elucidate different details of the defect configurations and grain structures of the films with different CdCl 2 treatment temperatures in the As-doped CdSeTe. The defect configurations in the region near the front interface can be a main factor contributing to the device performance difference. Our potential imaging provides insights about the defects throughout the absorber films, and shows that the potential fluctuation has a direct correlation to the V oc deficit.

14 SOLAR ENERGY↗