不同硼掺杂几何形态下石墨烯纳米带热导率与热整流的分子动力学研究

通过非平衡态分子动力学方法,研究了锯齿形石墨烯纳米带中掺杂原子硼的两种不同位置排列（三角形硼掺杂和平行硼掺杂）对热导率和热整流的影响并从理论上分析了其变化的原因。研究表明这两种硼掺杂模型在不同温度下导致石墨烯纳米带热导率大约54%-63%的下降;同时发现平行硼掺杂结构对热传递的抑制作用强于三角形硼掺杂结构;硼掺杂结构降低热导率的作用随着温度的升高逐渐减小;三角形硼掺杂结构两个方向上的热导率值具有较大差异,这种结构下的热整流随着温度的上升呈现减弱的趋势;而平行硼掺杂结构两个方向上的热导率值近乎相等,热整流现象表现不明显.     

Sulfur doping of AlN and AlGaN for improved n‐type conductivity

Achieving high levels of n‐type conductivity in AlN and high Al‐content nitride alloys is a long standing problem; significant decreases in conductivity are observed as the Al content is increased, a phenomenon that has been attributed to donors such as oxygen or silicon forming DX centers. We address this problem through a comprehensive first‐principles hybrid density functional study of potential n‐type dopants, identifying S_N and Se_N as two elements which are potential shallow donors because they do not undergo a DX transition. In particular, S_N is highly promising as an n‐type dopant because it also has a low formation energy and hence a high solubility. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Characterization of Cr‐doped Sb2Te3 films and their application to phase‐change memory

Phase‐change memory (PCM) is regarded as one of the most promising candidates for the next‐generation nonvolatile memory. Its storage medium, phase‐change material, has attracted continuous exploration. Along the traditional GeTe–Sb₂Te₃ tie line, the binary compound Sb₂Te₃ is a high‐speed phase‐change material matrix. However, the low crystallization temperature prevents its practical application in PCM. Here, Cr is doped into Sb₂Te₃, called Cr–Sb₂Te₃ (CST), to improve the thermal stability. We find that, with increase of the Cr concentration, grains are obviously refined. However, all the CST films exhibit a single hexagonal phase as Sb₂Te₃ without phase separation. Also, the Cr helps to inhibit oxidation of Sb atoms. For the selected film CST_10.5, the resistance ratio between amorphous and crystalline states is more than two orders of magnitude; the temperature for 10‐year data retention is 120.8 °C, which indicates better thermal stability than GST and pure Sb₂Te₃. PCM cells based on CST_10.5 present small threshold current/voltage (4 μA/0.67 V). In addition, the cell can be operated by a low SET/RESET voltage pulse (1.1 V/2.4 V) with 50 ns width. Thus, Cr–Sb₂Te₃ with suitable composition is a promising novel phase‐change material used for PCM with high speed and good thermal stability performances. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

High‐perfomance Ce‐doped multicomponent garnet single crystalline film scintillators

We report for the first time the optimized content and excellent scintillation properties of single crystalline film (SCF) scintillators of multicomponent Gd_3–xLu_x Al_5–yGa_y O₁₂:Ce garnet compounds grown by liquid phase epitaxy (LPE) method. The Gd_1.5Lu_1.5Al_2.75Ga_2.25O₁₂:Ce and Gd₃Al_2.75–2Ga_2.25–3O₁₂:Ce SCF show the light yield (LY) comparable with that of high‐quality bulk crystal analogues of these garnets but faster scintillation decay and very low thermoluminescence in the above room temperature range. To our knowledge, these SCF possess the highest LY values ever obtained in LPE grown garnet SCF scintillators exceeding by at least 1.5–1.6 times the values previously reported for SCF scintillators.

     

Fe doping promoted electrocatalytic N2 reduction reaction of 2H MoS2

Electrocatalytic N₂ reduction to ammonia is a fascinating alternative to Haber-Bosch process and also considered as an energy storage method. This work, Fe doped MoS₂/carbon cloth (CC) has been studied on the electro-catalysis fix nitrogen indicating the doped Fe can indeed enhance the MoS₂ material ability. Compared with MoS₂/CC, Fe-Mo-S-3/CC not only increases 10 times in the rate of production ammonia, but also 5 times in Faraday efficiency.     

Effects of lanthanides doping on the optical properties of graphene/WSe2 heterostructure based on ab-initio calculations

Based on the density functional theory, we discussed the electronic and optical properties of graphene/ WSe₂ (GW) heterostructure after lanthanides doping. Red shift appears and the optical parameter values are improved in the low energy region after the lanthanides are doped. Different doping types are also discussed. In the case of single doping, substitute Yb atom on W site will improve the peak values of the optical parameters greatly. In the case of co-doping, it is found that the effect will be more obvious when the two doped lanthanide atoms are located in the second neighboring positons. These results suggest that lanthanides doping does adjust the electronic structure and improve the optical properties of GW heterostructures, which providing useful guidance for the design of novel optical nanodevices based on two-dimensional materials.     

A Cation and Anion Dual Doping Strategy for the Elevation of Titanium Redox Potential for High-Power Sodium-Ion Batteries

Titanium-based polyanions have been intensively investigated for sodium-ion batteries owing to their superior structural stability and thermal safety. However, their low working potential hindered further applications. Now, a cation and anion dual doping strategy is used to boost the redox potential of Ti-based cathodes of Na₃Ti_0.5V_0.5(PO₃)₃N as a new cathode material for sodium ion batteries. Both the Ti³⁺/Ti⁴⁺ and V³⁺/V⁴⁺ redox couples are reversibly accessed, leading to two distinctive voltage platforms at ca. 3.3 V and ca. 3.8 V, respectively. The remarkably improved cycling stability (86.3 %, 3000 cycles) can be ascribed to the near-zero volume strain in this unusual cubic symmetry, which has been demonstrated by in situ synchrotron-based X-ray diffraction. First-principles calculations reveal its well-interconnected 3D Na diffusion pathways with low energy barriers, and the two-sodium-extracted intermediate NaTi_0.5V_0.5(PO₃)₃N is also a stable phase according to formation energy calculations.     

Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites

Replacing the Pb−X octahedral building unit of A^IPbX₃ perovskites (X=halide) with a pair of edge-sharing Pb−X octahedra affords the expanded perovskite analogs: A^IIPb₂X₆. We report seven members of this new family of materials. In 3D hybrid perovskites, orbitals from the organic molecules do not participate in the band edges. In contrast, the more spacious inorganic sublattice of the expanded analogs accommodates larger pyrazinium-based cations with low-lying π* orbitals that form the conduction band, substantially decreasing the band gap of the expanded lattice. The molecular nature of the conduction band allows us to electronically dope the materials by reducing the organic molecules. By synthesizing derivatives with A^II=pyridinium and ammonium, we can isolate the contributions of the pyrazinium-based orbitals in the band gap transition of A^IIPb₂X₆. The organic-molecule-based conduction band and the inorganic-ion-based valence band provide an unusual electronic platform with localized states for electrons and more disperse bands for holes upon optical or thermal excitation.     

Acceptor-Doping Accelerated Charge Separation in Cu2O Photocathode for Photoelectrochemical Water Splitting: Theoretical and Experimental Studies

Cu₂O is a typical photoelectrocatalyst for sustainable hydrogen production, while the fast charge recombination hinders its further development. Herein, Ni²⁺ cations have been doped into a Cu₂O lattice (named as Ni-Cu₂O) by a simple hydrothermal method and act as electron traps. Theoretical results predict that the Ni dopants produce an acceptor impurity level and lower the energy barrier of hydrogen evolution. Photoelectrochemical (PEC) measurements demonstrate that Ni-Cu₂O exhibits a photocurrent density of 0.83 mA cm⁻², which is 1.34 times higher than that of Cu₂O. And the photostability has been enhanced by 7.81 times. Moreover, characterizations confirm the enhanced light-harvesting, facilitated charge separation and transfer, prolonged charge lifetime, and increased carrier concentration of Ni-Cu₂O. This work provides deep insight into how acceptor-doping modifies the electronic structure and optimizes the PEC process.