Search NASA⌕ Search

Engineering topics

Wei, Su-Huai

Publications and source records attributed to Wei, Su-Huai.

14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Doping Limits of Phosphorus, Arsenic, and Antimony in CdTe

Low p-type doping is a limiting factor to increase CdTe thin-film solar-cell efficiency toward the theoretical Shockley-Queisser limit of 33%. Previous calculations predict relatively high ionization energies for group-V acceptors (P, As, and Sb) and they are plagued by self-compensation, forming AX-centers, severely limiting hole concentration. However, recent experiments on CdTe single crystals indicate a much more favorable scenario, where P, As, and Sb behave as shallow acceptors. Using hybrid functional calculations, we solve this puzzle by showing that the ionization energies significantly decrease with the supercell size. When including the effects of spin-orbit coupling and extrapolating the results to the dilute limit, we find these impurities behave as hydrogenic-like shallow acceptors, and AX-centers are unstable and do not limit ptype doping. We address the differences between our results and previous theoretical predictions and show that our ionization energies predict hole concentrations that agree with recent temperature-dependent Hall measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electron donation of non-oxide supports boosts O 2 activation on nano-platinum catalysts

Activation of O 2 is a critical step in heterogeneous catalytic oxidation. Here, the concept of increased electron donors induced by nitrogen vacancy is adopted to propose an efficient strategy to develop highly active and stable catalysts for molecular O 2 activation. Carbon nitride with nitrogen vacancies is prepared to serve as a support as well as electron sink to construct a synergistic catalyst with Pt nanoparticles. Extensive characterizations combined with the first-principles calculations reveal that nitrogen vacancies with excess electrons could effectively stabilize metallic Pt nanoparticles by strong p-d coupling. The Pt atoms and the dangling carbon atoms surround the vacancy can synergistically donate electrons to the antibonding orbital of the adsorbed O 2 . This synergistic catalyst shows great enhancement of catalytic performance and durability in toluene oxidation. The introduction of electron-rich non-oxide substrate is an innovative strategy to develop active Pt-based oxidation catalysts, which could be conceivably extended to a variety of metal-based catalysts for catalytic oxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

The 2019 materials by design roadmap

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesis and characterization. Increased use of computational tools, the generation of materials databases, and advances in experimental methods have substantially accelerated these activities. It is therefore an opportune time to consider future prospects for materials by design approaches. The purpose of this roadmap is to present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed. Perspectives cover topics on computational techniques, validation, materials databases, materials informatics, high-throughput combinatorial methods, advanced characterization approaches, and materials design issues in thermoelectrics, photovoltaics, solid state lighting, catalysts, batteries, metal alloys, complex oxides and transparent conducting materials. It is our hope that this roadmap will guide researchers and funding agencies in identifying new prospects for materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2017

High Performance Electrocatalytic Reaction of Hydrogen and Oxygen on Ruthenium Nanoclusters

The development of catalytic materials for the hydrogen oxidation, hydrogen evolution, oxygen reduction or oxygen evolution reactions with high reaction rates and low overpotentials are key goals for the development of renewable energy. We report here Ru(0) nanoclusters supported on nitrogen-doped graphene as high-performance multifunctional catalysts for the hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), showing activities similar to that of commercial Pt/C in alkaline solution. For HER performance in alkaline media, sample Ru/NG-750 reaches 10 mA cm-2 at an overpotential of 8 mV with a Tafel slope of 30 mV dec-1. The high HER performance in alkaline solution is advantageous because most catalysts for ORR and oxygen evolution reaction (OER) also prefer alkaline solution environment whereas degrade in acidic electrolytes. For ORR performance, Ru/NG effectively catalyzes the conversion of O2 into OH- via a 4e process at a current density comparable to that of Pt/C. The unusual catalytic activities of Ru(0) nanoclusters reported here are important discoveries for the advancement of renewable energy conversion reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Earth-Abundant and Non-Toxic SiX (X = S, Se) Monolayers as Highly Efficient Thermoelectric Materials

Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE materials with high efficiency and low cost are strongly desirable. Here we demonstrate that SiS and SiSe monolayers made from nontoxic and earth-abundant elements intrinsically have low thermal conductivities arising from their low-frequency optical phonon branches with large overlaps with acoustic phonon modes, which is similar to the state-of-the-art experimentally demonstrated material SnSe with a layered structure. Together with high thermal power factors due to their two-dimensional nature, they show promising TE performances with large figure of merit (ZT) values exceeding 1 or 2 over a wide range of temperatures. We establish some basic understanding of identifying layered materials with low thermal conductivities, which can guide and stimulate the search and study of other layered materials for TE applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Na-Diffusion Enhanced p-type Conductivity in Cu(In,Ga)Se 2 : A New Mechanism for Efficient Doping in Semiconductors

A new mechanism responsible for the hole concentration increase in the CIGS thin films after Na doping is proposed. At high temperature, a high concentration of Na is doped into the grains. After cooling and water rinsing, the solubility of Na becomes lower, so Na diffuses out of the grains with high concentration of Cu vacancies and hole carriers formed.

14 SOLAR ENERGY↗
DOE OSTI2016

Piezophototronic Effect in Single-Atomic-Layer MoS 2 for Strain-Gated Flexible Optoelectronics

Strain-gated flexible optoelectronics are reported based on monolayer MoS2. Utilizing the piezoelectric polarization created at metal-MoS2 interface to modulate the separation/transport of photogenerated carriers, the piezophototronic effect is applied to implement atomic-layer-thick phototransistor. Coupling between piezoelectricity and photogenerated carriers may enable the development of novel optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of intermixing at CdS/CdTe interface on defect properties

We investigated the stability and electronic properties of defects in CdTe{sub 1−x}S{sub x} that can be formed at the CdS/CdTe interface. As the anions mix at the interface, the defect properties are significantly affected, especially those defects centered at cation sites like Cd vacancy, V{sub Cd}, and Te on Cd antisite, Te{sub Cd}, because the environment surrounding the defect sites can have different configurations. We show that at a given composition, the transition energy levels of V{sub Cd} and Te{sub Cd} become close to the valence band maximum when the defect has more S atoms in their local environment, thus improving the device performance. Such beneficial role is also found at the grain boundaries when the Te atom is replaced by S in the Te-Te wrong bonds, reducing the energy of the grain boundary level. On the other hand, the transition levels with respect to the valence band edge of CdTe{sub 1−x}S{sub x} increases with the S concentration as the valence band edge decreases with the S concentration, resulting in the reduced p-type doping efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simultaneous band-gap narrowing and carrier-lifetime prolongation of organic–inorganic trihalide perovskites

The organic–inorganic hybrid lead trihalide perovskites have been emerging as the most attractive photovoltaic materials. As regulated by Shockley–Queisser theory, a formidable materials science challenge for improvement to the next level requires further band-gap narrowing for broader absorption in solar spectrum, while retaining or even synergistically prolonging the carrier lifetime, a critical factor responsible for attaining the near-band-gap photovoltage. In this work, by applying controllable hydrostatic pressure, we have achieved unprecedented simultaneous enhancement in both band-gap narrowing and carrier-lifetime prolongation (up to 70% to ~100% increase) under mild pressures at ~0.3 GPa. The pressure-induced modulation on pure hybrid perovskites without introducing any adverse chemical or thermal effect clearly demonstrates the importance of band edges on the photon–electron interaction and maps a pioneering route toward a further increase in their photovoltaic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Review on first-principles study of defect properties of CdTe as a solar cell absorber

CdTe is one of the leading materials for high-efficiency, low-cost, and thin-film solar cells. In this work, we review the recent first-principles study of defect properties of CdTe and present that: (1) When only intrinsic defects are present, p-type doping in CdTe is weak and the hole density is low due to the relatively deep acceptor levels of Cd vacancy. (2) When only intrinsic defects present, the dominant non-radiative recombination center in p-type CdTe is Te-2+/Cd, which limits the carrier lifetime to be around 200 ns. (3) Extrinsic p-type doping in CdTe by replacing Te with group V elements generally will be limited by the formation of AX centers. This could be overcome through a non-equilibrium cooling process and the hole density can achieve 10^17 cm-3. However, the long-term stability will be a challenging issue. (4) Extrinsic p-type doping by replacing Cd with alkaline group I elements is limited by alkaline interstitials and a non-equilibrium cooling process can efficiently enhance the hole density to the order of 10^17 cm-3. (5) Cu and Cl treatments are discussed. In bulk CdTe, Cu can enhance p-type doping, but Cl is found to be unsuitable for this. Both Cu and Cl show segregation at grain boundaries, especially at those with Te-Te wrong bonds. (6) External impurities are usually incorporated by diffusion. Therefore, the diffusion processes in CdTe are investigated. We find that cation interstitial (Nai, Cui) diffusion follows relatively simple diffusion paths, but anion diffusion (Cli, Pi) follows more complicated paths due to the degenerated defect wavefunctions.

14 SOLAR ENERGY↗