arXiv subjects

Liang-Feng Huang

Publications and source records attributed to Liang-Feng Huang.

7 recordsLinked to original sources

arXiv2024

High resistance of superconducting TiN thin films against environmental attacks

Superconductors, an essential class of functional materials, hold a vital position in both fundamental science and practical applications. However, most superconductors, including MgB$_2$, Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$, and FeSe, are highly sensitive to environmental attacks (such as water and moist air), hindering their wide applications. More importantly, the surface physical and chemical processes of most superconductors in various environments remain poorly understood. Here, we comprehensively investigate the high resistance of superconducting titanium nitride (TiN) epitaxial films against acid and alkali attacks. Unexpectedly, despite immersion in acid and alkaline solutions for over 7 days, the crystal structure and superconducting properties of TiN films remain stable, as demonstrated by high-resolution X-ray diffraction, electrical transport, atomic force microscopy, and scanning electron microscope. Furthermore, combining scanning transmission electron microscopy analysis with density functional theory calculations revealed the corrosion mechanisms: acid corrosions lead to the creation of numerous defects due to the substitution of Cl ions for N anions, whereas alkaline environments significantly reduce the film thickness through the stabilization of OH$^\ast$ adsorbates. Our results uncover the unexpected stability and durability of superconducting materials against environmental attacks, highlighting their potential for enhanced reliability and longevity in diverse applications.

cond-mat.supr-con↗

arXiv2021

Wafer-Scale Epitaxy of Flexible Nitride Films with Superior Plasmonic and Superconducting Performance

Transition-metal nitrides (e.g., TiN, ZrN, TaN) are incredible materials with excellent complementary-metal-oxide-semiconductor compatibility and remarkable performance in refractory plasmonics and superconducting quantum electronics. Epitaxial growth of flexible transition-metal nitride films, especially at wafer-scale, is fundamentally important for developing high-performance flexible photonics and superconducting electronics, but the study is rare thus far. This work reports the high-quality epitaxy of 2-inch titanium nitride (TiN) films on flexible fluorophlogopite-mica (F-mica) substrates via reactive magnetron sputtering. Combined measurements of spectroscopic ellipsometer and electrical transport reveal the superior plasmonic and superconducting performance of TiN/F-mica films owing to the high single crystallinity. More interestingly, the superconductivity of these flexible TiN films can be manipulated by the bending states, and enhanced superconducting critical temperature TC is observed in convex TiN films with in-plane tensile strain. Density-functional-theory calculations uncover that the strain can tune the electron-phonon interaction strength and resultant superconductivity of TiN films. This study provides a promising route towards integrating scalable single-crystalline conductive transition-metal nitride films with flexible electronics for high-performance plasmonics and superconducting electronics.

cond-mat.supr-con↗

arXiv2021

Crystal orientation-dependent oxidation of epitaxial TiN films with tunable plasmonics

Titanium nitride (TiN) is a paradigm of refractory transition metal nitrides with great potential in vast applications. Generally, the plasmonic performance of TiN can be tuned by oxidation, which was thought to be only temperature-, oxygen partial pressure-, and time-dependent. Regarding the role of crystallographic orientation in the oxidation and resultant optical properties of TiN films, little is known thus far. Here we reveal that both the oxidation resistance behavior and the plasmonic performance of epitaxial TiN films follow the order of (001) < (110) < (111). The effects of crystallographic orientation on the lattice constants, optical properties, and oxidation levels of epitaxial TiN films have been systematically studied by combined high-resolution X-ray diffraction, spectroscopic ellipsometry, X-ray absorption spectroscopy, and X-ray photoemission spectroscopy. To further understand the role of crystallographic orientation in the initial oxidation process of TiN films, density-functional-theory calculations are carried out, indicating the energy cost of oxidation is (001) < (110) < (111), consistent with the experiments. The superior endurance of the (111) orientation against mild oxidation can largely alleviate the previously stringent technical requirements for the growth of TiN films with high plasmonic performance. The crystallographic orientation can also offer an effective controlling parameter to design TiN-based plasmonic devices with desired peculiarity, e.g., superior chemical stability against mild oxidation or large optical tunability upon oxidation.

cond-mat.mtrl-sci↗

arXiv2017

Robust and Pristine Top ological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorous

Very recently, in spite of various efforts in searching for two dimensional topological Dirac semimetals (2D TDSMs) in phosphorene, there remains a lack of experimentally efficient way to activate such phase transition and the underlying mechanism for the topological phase acquisition is still controversial. Here, from first-principles calculations in combination with a band-sorting technique based on k.p theory, a layer-pressure topological phase diagram is obtained and some of the controversies are clarified. We demonstrate that, compared with tuning by external electric-fields, strain or doping by adsorption, hydrostatic pressure can be an experimentally more feasible way to activate the topological phase transition for 2D TDSM acquisition in phosphorene. More importantly, the resultant TDSM state is a pristine phase possessing a single pair of symmetry-protected Dirac cones right at the Fermi level, in startling contrast to the pressured bulk black phosphorous where only a carrier-mixed Dirac state can be obtained. We corroborate that the Dirac points are robust under external perturbation as long as the glide-plane symmetry preserves. Our findings provide a means to realize 2D pristine TDSM in a more achievable manner, which could be crucial in the realization of controllable TDSM states in phosphorene and related 2D materials.

cond-mat.mes-hall↗

arXiv2016

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with both high efficiency and accuracy. The SC-QHA method requires fewer phonon calculations than the conventional QHA method, and also facilitates the convenient analysis of the microscopic origins of macroscopic thermal phenomena. The superior performance of the SC-QHA method is systematically examined by comparing it with the conventional QHA method and experimental measurements on silicon, diamond, and alumina. It is then used to study the effects of pressure on the anharmonic lattice properties of diamond and alumina. The thermal expansion and thermomechanics of Ca$_3$Ti$_2$O$_7$, which is a recently discovered important ferroelectric ceramic with a complex crystal structure that is computationally challenging for the conventional QHA method, are also calculated using the formulated SC-QHA method. The SC-QHA method can significantly reduce the computational expense for various quasiharmonic thermal properties especially when there are a large number of structures to consider or when the solid is structurally complex. It is anticipated that the algorithm will be useful for a variety of fields, including oxidation, corrosion, high-pressure physics, ferroelectrics, and high-throughput structure screening when temperature effects are required to accurately describe realistic properties.

cond-mat.mtrl-sci↗

arXiv2015

Accurate First-Principles Electrochemical Phase Diagrams for Ti Oxides from Density Functional Calculations

Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the stability of new materials in aqueous environments. Herein we propose a workflow for the accurate calculation of first-principles electrochemical phase (Pourbaix) diagrams. With this scheme, we study the electrochemical stabilities of Ti and Ti oxides using density-functional theory. First, we find the accuracy of an exchange-correlation functional in predicting formation energies and electrochemical stabilities is closely related with the electronic exchange interaction therein. Second, the metaGGA and hybrid functionals with a more precise description of the electronic exchange interaction lead to a systematic improvement in the accuracy of the Pourbaix diagrams. Furthermore, we show that accurate Ti Pourbaix diagrams also require that thermal effects are included through vibrational contributions to the free energy. We then use these diagrams to explain various experimental electrochemical phenomena for the Ti--O system, and show that if experimental formation energies for Ti oxides, which contain contributions from defects owing to their generation at high (combustion) temperatures, are directly used to predict room temperature Pourbaix diagrams then significant inaccuracies result. In contrast, the formation energies from accurate first-principles calculations, e.g., using metaGGA and hybrid functionals, are found to be more reliable. Finally to facilitate the future application of our accurate electrochemical phase equilibria diagrams, the variation of the Ti Pourbaix diagrams with aqueous ion concentration is also provided.

cond-mat.mtrl-sci↗

arXiv2015

Phonon Properties, Thermal Expansion, and Thermomechanics of Silicene and Germanene

We report a hierarchical first-principles investigation on the entangled effects of lattice dimensionality and bond characteristics in the lattice dynamics of silicene and germanene. It is found that bond bending (stretching) negatively (positively) contributes to Grüneisen constant, which results in the negative acoustic (positive optical) Grüneisen constant. The layer thickening (bond weakening) caused by chemical functionalization tends to increase (decrease) the acoustic (optical) Grüneisen constant, due to the increased (decreased) bond-stretching effect. The excitation of the negative-$γ$ modes results in negative thermal expansion, while mode excitation and thermal expansion compete with each other in thermomechanics. The sensitive structural and electronic responses of silicene and germanene to functionalization help us to derive a generic physical picture for two-dimensional lattice dynamics.

cond-mat.mtrl-sci↗