近年来,用DFT的工作以指数规律增加,现在已经大大超过用I-IF方法研究的工作。DFT适应于大量不同类型的应用,因为电子基态能量与原子核位置之问的关系可以用来确定分子或晶体的结构,而当原子不在它的平衡位置时,DFT可以给出作用在原子核位置上的力。因此,DFT可以解决原子分子物理中的许多问题,如电离势的计算、振动谱...
In this work, we have carried out fundamental studies of Cu doping in both c-ZnS and a-ZnS, using the continuous random network model and density functional theory with Hubbard's energy correction (DFT+U). The formation of a complex that contains two CuZnand one S vacancy is highly ...
闪锌矿ZnS电子结构、相变与物理性质的第一性原理研究熊远鹏吴波王敏周泽友赵春凤黄超然刘海龙福州大学 材料科学与工程学院,福建 福州350108摘要:基于密度泛函理论(DFT)和广义梯度近似(GGA)的第一性原理计算方法,计算了闪锌矿ZnS的相变、弹性模量和德拜温度等性质,以及0~15GPa范围内不同压力下闪锌矿ZnS电子结构。理论计算...
近日,西北工业大学魏秉庆教授、谢科宇教授、沈超副研究员等共同设计合成了ZnS量子点/氮掺杂还原氧化石墨烯(ZnS QDs/N-rGO)异质结构作为Li-CO2的气体电极。通过X射线光电子能谱(XPS)揭示了复合材料的界面电荷转移过程,并利用密度泛函理论(...
conducted the DFT calculations and microkinetic modelling. S.F., X.F., W.X. and H.L. assisted with the the ex situ Raman measurements and analysed the spectra. H.Z. and J.L. supervised the project and wrote the manuscript. All authors analysed the data and discussed the results. ...
implementation of DFT + U (ACBN0)47,48. A detailed description of the method and tests on similar systems close to the one studied here can be found in literature20,47,48,52,54. All the studied systems (i. e. the ZnS, Al:ZnS, Cu:ZnS bulk structures) were investigated in both...
图1掺Cu的ZnS超晶胞结构1.2计算方法计算采用基于密度泛函理论(Density Functional Theory,DFT)的总能量平面波赝势从头算方法,在晶体周期性势场中,采用三维周期边界条件,将多电子体系用平面波函数展开表示。为尽量减少平面波基个数,采用超软赝势来描述离子实与价电子之间的相互作用。 在密度泛函理论(DFT)中,单电子运动...
This study employs density functional theory (DFT) calculations to investigate the impact of tantalum (Ta) doping in ZnSnO3to investigate the electronic and optoelectronic properties. ZnSnO3is a promising semiconductor material with a wide bandgap and visible light transparency, making it suitable for ...
Hybrid density functional theory has been employed to study the influence of interfacial oxygen (O), sulfur (S) and zinc (Zn) vacancies on the optoelectronic properties of ZnO/ZnS heterostructure. The results show that the O, S, and Zn vacancies can decrease cell volume of the ZnO/ZnS heter...
first-principles calculations based on density functional theory (DFT) 2.2. Sample Characterization. X-ray diffraction (XRD) implemented in VASP.37 The exchange−correlation effect was collected at a scanning speed of 4°/min was performed using a described using the Perdew, Burke, and...