相关论文: Understanding and reducing deleterious defects in …
Half-Heusler (HH) alloys are potential thermoelectric materials for use at elevated temperatures due to their high Seebeck coefficient and superior mechanical and thermal stability. However, their enhanced lattice thermal conductivity is…
Quantum devices formed in high-electron-mobility semiconductor heterostructures provide a route through which quantum mechanical effects can be exploited on length scales accessible to lithography and integrated electronics. The…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
We study the non-equilibrium electronic structure of a model Dirac semimetal ZrTe$_5$ by using time-and-angle resolved photoemission spectroscopy and density functional theory-based electron and phonon calculations. By measuring the…
The electrical and optical properties of semiconductor materials are profoundly influenced by the atomic configurations and concentrations of intrinsic defects. This influence is particularly significant in the case of $\beta$-$\rm…
The II-IV-N$_2$ class of heterovalent ternary nitrides have gained significant interest as alternatives to the III-nitrides for electronic and optoelectronic applications. In this study, we apply first-principles calculations based on…
Recent advances in the growth of III-V semiconductor nanowires (NWs) hold great promise for nanoscale optoelectronic device applications. Recently, it was found that a small amount of nitrogen (N) incorporation in III-V semiconductor NWs…
The intracluster medium of galaxy clusters is a weakly collisional, high-beta plasma in which the transport of heat and momentum occurs primarily along magnetic-field lines. Anisotropic heat conduction allows convective instabilities to be…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
To reduce the prominent VOC-deficit that limits kesterite-based solar cells efficiencies, Ge has been proposed over the recent years with encouraging results, as the reduction of the non-radiative recombination rate is considered as a way…
The effects of various point defects and lattice distortions on the structural, electronic, and magnetic properties of Co$_2$MnAl alloy are investigated using density functional theory calculations. For the point defects, six types of…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Due to the lack of a net magnetic moment, antiferromagnets possess a unique robustness to external magnetic fields and are thus predicted to play an important role in future magnetic technologies. However, this robustness also makes them…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
Effects of residual C impurities and Ga vacancies on the dynamic instabilities of AlN/AlGaN/GaN metal insulator semiconductor high electron mobility transistors are investigated. Secondary ion mass spectroscopy, positron annihilation…
III-V nitride semiconductors, represented by GaN, have attracted significant research attention. Driven by the growing interest in smart micro-displays, there is a strong desire to achieve enhanced light output from even smaller…
Surface chemistry is important across diverse fields such as corrosion and nanostructure synthesis. Unfortunately, many as-synthesized nanomaterials, including partially dealloyed nanoparticle catalysts for fuel cells, with highly active…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
Electrides are an emerging class of materials with highly-localized electrons in the interstices of a crystal that behave as anions. The presence of these unusual interstitial quasi-atom (ISQ) electrons leads to interesting physical and…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…