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浏览/检索结果: 共6条，第1-6条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Insight into electronic structure and photocatalytic character of GaSe/MoS2 heterostructure by first-principles investigation 期刊论文 Solid State Communications, 2022, 卷号: 353 作者:  Lu, Xuefeng;  Cui, Tingshu;  Ren, Junqiang;  Guo, Xin;  Xue, Hongtao 收藏  |  浏览/下载：32/0  |  提交时间：2022/08/09 Binding energy  Calculations  Energy gap  Gallium compounds  Hydrogen production  Lattice mismatch  Layered semiconductors  Light  Light absorption  Molybdenum compounds  Photocatalytic activity  Redox reactions  Selenium compounds  Semiconductor quantum wells  Electronic.structure  First principle calculations  First principles  First-principles investigations  Gase/MoS2  Photo-catalytic  Photocatalytic character  Photocatalytic property  Structure property  Two-dimensional   First-principles Study of Doped (Silicon, Germanium, Tin) Single-wall Carbon Nanotubes 期刊论文 Cailiao Daobao/Materials Reports, 2022, 卷号: 36, 期号: 9 作者:  Lu, Xuefeng;  Wang, Kuan;  Cui, Zhihong 收藏  |  浏览/下载：29/0  |  提交时间：2022/06/20 Absorption spectroscopy  Atoms  Calculations  Semiconductor doping  Single-walled carbon nanotubes (SWCN)  Solar cells  Doped silicon  Doped systems  Electronic.structure  First principles  First-principle study  Germanium tins  Silicon germaniums (SiGe)  Single Wall  Single-wall carbon nanotube  Sn-doped   On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach 期刊论文 International Journal of Chemical Engineering, 2022, 卷号: 2022 作者:  Wang, Jianjun;  Molla Jafari, Mohammad Mahdi 收藏  |  浏览/下载：19/0  |  提交时间：2022/04/21 Chemical bonds  Computation theory  Density functional theory  Electronic structure  Inorganic compounds  Spin dynamics  Transition metal compounds  Transition metals  Density functional theory simulations  Electronic.structure  Gaussian process regression  High-throughput  Inorganics  Kernel function  Robust modeling  Spin state  Structure property  Transition-metal complex   Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys 期刊论文 Journal of Physics and Chemistry of Solids, 2021, 卷号: 154 作者:  Xue, Hongtao;  Lei, Chao;  Tang, Fuling;  Li, Xiuyan;  Luo, Yaqiao 收藏  |  浏览/下载：8/0  |  提交时间：2021/06/03 Alloying  Alloying elements  Binary alloys  Calculations  Chemical bonds  Copper alloys  Electronic structure  Fracture toughness  Nanocrystals  Segregation (metallography)  Separation  Structural properties  Thermodynamic stability  Ab initio calculations  Cr segregation  Electronic.structure  Grain-boundaries  Grain-boundary energy  Mechanical  Property  Thermodynamics property  Tilt grain boundary  Work of separation   Electronic structure and optical properties of spinel structure Zn1-xNixAl2O4 nanopowders synthesized by sol–gel method 期刊论文 Chemical Physics Letters, 2021, 卷号: 772 作者:  Lu, Qiang;  Wei, Zhiqiang;  Wu, Xiaojuan;  Huang, Shangpan;  Ding, Meijie 收藏  |  浏览/下载：10/0  |  提交时间：2021/06/03 Aluminum compounds  Calculations  Electronic structure  Ions  Nickel  Sols  Synthesis (chemical)  Zinc compounds  Electronic structure and optical properties  Electronic.structure  First principle calculations  Nano powders  Ni ions  Ni-doped  Optical-  Property  Spinel structure  Synthesised   Optoelectronic properties of Rb-doped inorganic double perovskite Cs2AgBiBr6 期刊论文 Chemical Physics Letters, 2021, 卷号: 771 作者:  Chen, Hong;  Zhang, Cai-Rong;  Liu, Zi-Jiang;  Gong, Ji-Jun;  Zhang, Mei-Ling 收藏  |  浏览/下载：8/0  |  提交时间：2021/04/12 Bismuth compounds  Bromine compounds  Cesium compounds  Density functional theory  Doping (additives)  Electronic structure  Energy gap  Perovskite  Rubidium compounds  Silver  Silver compounds  Ag$++$  Cs$++$  Density-functional-theory  Double perovskites  Electronic.structure  Inorganics  Optical-  Optoelectronics property  Property  Supercell model