Pressure-induced metallization in the absence of a structural transition in the layered ferromagneti
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Cai, Weizhao↗
Engineering topics
Zhou, Liujiang
Publications and source records attributed to Zhou, Liujiang.
Cesium-Coated Halide Perovskites as a Photocathode Material: Modeling Insights
Photocathodes emit electrons when illuminated, a process utilized across many technologies. Cutting-edge applications require a set of operating conditions that are not met with current photocathode materials. Meanwhile, halide perovskites have been studied extensively and have shown a lot of promise for a wide variety of optoelectronic applications. Well-documented halide perovskite properties such as inexpensive growth techniques, improved carrier mobility, low trap density, and tunable direct band gaps make them promising candidates for next-generation photocathode materials. In this study, we use density functional theory to explore the possible application of pure inorganic perovskites (CsPbBr 3 and CsPbI 3 ) as photocathodes. It is determined that the addition of a Cs coating improved the performance by lowering the work function anywhere between 1.5 and 3 eV depending on the material, crystal surface, and surface coverage. A phenomenological model, modified from that developed by Gyftopoulos and Levine, is used to predict the reduction in work function with Cs coverage. The results of this work aim to guide the further experimental development of Cs-coated halide perovskites for photocathode materials.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Single-Layer Dititanium Oxide Ti 2 O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor
Using the first-principles calculations, we report the existence of the single-layer (SL) dititanium oxide Ti 2 O (labeled as MOene) that constructs a novel family of MXene based on transition-metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition-metal carbides and/or nitrides. SL Ti 2 O has high thermal and dynamical stabilities because of the strong Ti–O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of ~12.0 and 6.3 meV for Li and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg –1 ), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existing anionic electron on Ti 2 O surface. Astonishingly, SL Ti 2 O is also determined to be a superconductor with a superconducting transition temperature (T c ) of ~9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron–phonon coupling in the low-frequency region. Furthermore, this soft-mode behaves much softer upon applying a compressive strain of 2%, leading to a higher T c of 11.9 K. Furthermore, our finding broadens the family of MXenes and could facilitate more experimental efforts toward future nanodevices.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective
Compared to graphene with semimetallic features, two-dimensional (2D) silicon carbide (Si–C) materials constitute another highly promising family for opto-electronic applications owing to their intrinsic electronic gaps.
Zhou, Liujiang↗