Search Results - "KAIMING DENG"

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer by Huang, Chengxi, Du, Yongping, Wu, Haiping, Xiang, Hongjun, Deng, Kaiming, Kan, Erjun

“…The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as…”
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Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity by Wu, Fang, Huang, Chengxi, Wu, Haiping, Lee, Changhoon, Deng, Kaiming, Kan, Erjun, Jena, Puru

“…High-temperature ferromagnetic two-dimensional (2D) materials with flat surfaces have been a long-sought goal due to their potential in spintronics…”
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Stabilization of the Metastable Lead Iodide Perovskite Phase via Surface Functionalization by Fu, Yongping, Wu, Tao, Wang, Jue, Zhai, Jianyuan, Shearer, Melinda J, Zhao, Yuzhou, Hamers, Robert J, Kan, Erjun, Deng, Kaiming, Zhu, X.-Y, Jin, Song

“…Metastable structural polymorphs can have superior properties and applications to their thermodynamically stable phases, but the rational synthesis of…”
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Molecular simulations on CO2 adsorption and adsorptive separation in fullerene impregnated MOF-177, MOF-180 and MOF-200 by Xu, Genjian, Meng, Zhaoshun, Guo, Xiaojian, Zhu, Hongwei, Deng, Kaiming, Xiao, Chuanyun, Liu, Yuzhen

“…[Display omitted] •The ability of CO2 capture of MOF-n is enhanced by C60 impregnating.•There is a significant improvement in the selectivity of CO2 by C60…”
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High-temperature ferro-electricity in two-dimensional atomic crystal by Kan, Erjun, Wu, Fang, Deng, Kaiming, Tang, Weihua

“…The absence of a high-temperature electric polarization at nanometer scale has blocked the rapid development of traditional ferroelectrics in many modern…”
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Half-Metallicity in Organic Single Porous Sheets by Kan, Erjun, Hu, Wei, Xiao, Chuanyun, Lu, Ruifeng, Deng, Kaiming, Yang, Jinlong, Su, Haibin

“…The unprecedented applications of two-dimensional (2D) atomic sheets in spintronics are formidably hindered by the lack of ordered spin structures. Here we…”
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Tailoring the Microstructure of Porous Carbon Spheres as High Rate Performance Anodes for Lithium-Ion Batteries by Liang, Zikun, Li, Ang, Deng, Kaiming, Ouyang, Bo, Kan, Erjun

“…Benefiting from their high surface areas, excellent conductivity, and environmental-friendliness, porous carbon nanospheres (PCSs) are of particular attraction…”
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Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride by Kan, Erjun, Ren, Hao, Wu, Fang, Li, Zhenyu, Lu, Ruifeng, Xiao, Chuanyun, Deng, Kaiming, Yang, Jinlong

“…The electronic properties of a graphene–boron nitride (G/BN) bilayer have been carefully investigated by first-principles calculations. We find that the energy…”
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Optimized Pinecone-Squama-Structure MoS2-Coated CNT and Graphene Framework as Binder-Free Anode for Li-Ion Battery with High Capacity and Cycling Stability by Jian, Hanwen, Wang, Tongyu, Deng, Kaiming, Li, Ang, Liang, Zikun, Kan, Erjun, Ouyang, Bo

“…Extensive research has been conducted on the development of high-rate and cyclic stability anodes for lithium batteries (LIBs) due to their high energy…”
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Band structure tuning and charge separation of MNX monolayers and MNX/GaS van der Waals heterostructures by Bai, Yujie, Deng, Kaiming, Kan, Erjun

“…Efficient charge separation and band structure tuning are very important for application to photoelectric device. Here, based on first-principles calculations,…”
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Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory by Wu, Tao, Sun, Lei, Shi, Qi, Deng, Kaiming, Deng, Weiqiao, Lu, Ruifeng

“…Charge mobilities of six DNAs and RNAs have been computed using quantum chemistry calculation combined with the Marcus-Hush theory. Based on this simulation…”
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Efficient mesoscopic perovskite solar cells from emulsion-based bottom-up self-assembled TiO2 microspheres by Wang, Deng, Li, Wenjing, Deng, Kaiming, Wu, Jihuai, Lan, Zhang

“…Mesoscopic perovskite solar cells (PSCs) usually show superior photovoltaic performance to their planar counterparts because of the mesoporous electron…”
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Prominently Improved Hydrogen Purification and Dispersive Metal Binding for Hydrogen Storage by Substitutional Doping in Porous Graphene by Lu, Ruifeng, Rao, Dewei, Lu, Zelin, Qian, Jinchao, Li, Feng, Wu, Haiping, Wang, Yaqi, Xiao, Chuanyun, Deng, Kaiming, Kan, Erjun, Deng, Weiqiao

“…By density functional theory calculations, we demonstrate that the high selectivity for H2 permeability relative to CH4, CO, and CO2 could be fine adjusted by…”
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Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage by Wang, Yunhui, Meng, Zhaoshun, Liu, Yuzhen, You, Dongsen, Wu, Kai, Lv, Jinchao, Wang, Xuezheng, Deng, Kaiming, Rao, Dewei, Lu, Ruifeng

“…Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has…”
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Catenated metal-organic frameworks: Promising hydrogen purification materials and high hydrogen storage medium with further lithium doping by Meng, Zhaoshun, Lu, Ruifeng, Rao, Dewei, Kan, Erjun, Xiao, Chuanyun, Deng, Kaiming

“…Based on the first-principles derived force fields and grand canonical Monte Carlo simulations, we find that the catenated metal-organic frameworks outperform…”
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Influence of Polymer Additives on the Efficiency and Stability of Ambient‐Air Solution‐Processed Planar Perovskite Solar Cells by Wang, Deng, Zhang, Lei, Deng, Kaiming, Zhang, Weina, Song, Jing, Wu, Jihuai, Lan, Zhang

“…It is challenging to fabricate efficient and stable perovskite solar cells (PSCs) in ambient air conditions without special controlled humidity. Here, we…”
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Electronic properties and hydrogen storage application of designed porous nanotubes from a polyphenylene network by Rao, Dewei, Lu, Ruifeng, Meng, Zhaoshun, Wang, Yunhui, Lu, Zelin, Liu, Yuzhen, Chen, Xuan, Kan, Erjun, Xiao, Chuanyun, Deng, Kaiming, Wu, Haiping

“…Based on a polyphenylene network, a series of porous graphene nanotubes (PGNTs) are created and optimised via density functional theory calculations. The…”
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The effect of biaxial mechanical strain on the physical properties of double perovskite Sr2FeMoO6: A theoretical study by Lu, Ruifeng, Wu, Haiping, Qian, Yan, Kan, Erjun, Liu, Yuzhen, Tan, Weishi, Xiao, Chuanyun, Deng, Kaiming

“…Using the density-functional theory, the effect of biaxial mechanical strain on the electronic and magnetic properties of double perovskite oxide Sr2FeMoO6 has…”
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First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors by Zhang, Xuebiao, Rao, Dewei, Lu, Ruifeng, Deng, Kaiming, Chen, Dongguo

“…The electronic and optical properties of Cu2ZnSiS4, Cu2ZnSiSe4 and Cu2ZnSiTe4 in kesterite and stannite structures are systematically studied using…”
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The effect of oxygen vacancy on the half-metallic nature of double perovskite Sr2FeMoO6: A theoretical study by Wu, Haiping, Ma, Yanming, Qian, Yan, Kan, Erjun, Lu, Ruifeng, Liu, Yuzhen, Tan, Weishi, Xiao, Chuanyun, Deng, Kaiming

“…The effect of oxygen vacancy on the half-metallic characteristic of perovskite oxide Sr2FeMoO6 has been investigated using density-functional calculations. The…”
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