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101.
High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics
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Guoqi Zhao 《中国物理 B》2022,31(3):37104-037104
Two-dimensional (2D) layered perovskites have emerged as potential alternates to traditional three-dimensional (3D) analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion—Jacobson (DJ) perovskites. In this work, a serious of cycloalkane (CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional (DFT) calculations. We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9—2.1 eV. These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications. 相似文献
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103.
We study hard photon production in a chemically equilibrating quark-gluon plasma at finite baryon density based on the Juttner distribution of partons of the system. We find that the photon yield is a strongly increasing function of the initial quark chemical potential. 相似文献
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105.
对超音叶栅极限特征线以前流场特征的分析表明,外伸波系导致的总压损失主要受无量纲前缘半径(R_(le))和来流马赫数(Ma_(∞))影响。通过对理论解的简化,本文建立了计算外伸波系引起的总压损失的经验关系式。相比以前的损失模型,该关系式在0.0074R_(le)0.0148,1.1Maa_(∞)2.1时具有更高的精度。针对超音叶栅由未启动状态向启动状态转变的过渡状态,在分析前缘内伸波的激波形态时,本文认为采用内伸波波阵面和流道内流线始终垂直的处理方式更加符合内伸波波后亚音的流动特征,并依此建立了过渡状态下内伸波损失计算模型。通过和已有模型估算结果以及实验结果的对比可知,在过渡状态下,采用本文提出的内伸波损失模型,能够准确计算超音叶栅的前缘内伸激波损失。 相似文献
106.
以邻苯二甲酸二乙酯(DEP)为模板分子,在TiO2纳米管阵列(TNA)上沉积了能识别DEP分子的TiO2纳米颗粒,制备了DEP分子印迹型TNA(DM-TNA)。X射线衍射(XRD)测试表明,DM-TNA的晶体结构是锐钛矿。扫描电镜(SEM)测试显示颗粒大小约为20 nm的TiO2纳米颗粒均匀地涂覆在TNA的管壁上。光电催化降解DEP和2,4-二氯苯酚(DCP)的结果表明,DM-TNA降解DEP的活性高于非分子印迹TNA(NM-TNA),而DM-TNA降解DCP的活性低于NM-TNA。DM-TNA降解DEP的速率常数是NM-TNA的2.76倍。 相似文献
107.
以铁丝为磁芯,盐酸小檗碱为目标分子,甲基丙烯酸为功能单体,乙二醇二甲基丙烯酸酯为交联剂聚合成分子印迹搅拌棒,并对搅拌棒的制备条件和测定条件进行了选择。用该搅拌棒提取黄柏中的盐酸小檗碱,并用高效液相色谱法进行测定。盐酸小檗碱质量浓度在10~125 mg/L之间与峰面积A呈良好的线性关系,线性回归方程为:A=3.07×103ρ+1.27×106,相关系数r为0.9993,检出限为2.7 mg/L。加样回收率在94.5%~103.5%之间,RSD为3.3%。 相似文献
108.
Thermal Hysteresis in La2/3 Ca1/3 MnO3 Films Grown on Tilted SrTiO3 Substrates and Influence of External Magnetic Field
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Thermal hysteresis in the resistivity of La2/3 Cu1/3MnO3 thin films grown on tilted SrTiO3 substrates is simulated by using the random network model on the basis of mixed-phase percolation between metallic and insulating domains, The metallic-insulating transition temperatures during the warming process are lower than those during the cooling process due to the difference in fraction of metallic domains between warming and cooling process. With an external magnetic field, the metallic-insulating transition temperatures shift to a higher value and the resistivities are reduced. The excellent agreement between the simulation and the experimental data further verifies that phase separation plays a crucial role in the transport process of La2/3Ca1/3MnO3 thin films. 相似文献
109.
Photon Production in a Chemically Equilibrating Quark-Gluon Plasma at Finite Baryon Density: Complete Leading Order Results
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We investigate hard photon production of the near-collinear bremsstrahlung and a new process called the inelastic pair annihilation, fully including the LPM effect, in a chemically equilibrating quark-gluon plasma at finite baryon density, and find that the effect of the system evolution on the photon production and large contribution of the bremsstrahlung make the total photon yield of the two processes as a strongly increasing function of the initial quark chemical potential. 相似文献
110.