Ab initio study of lattice instabilities of zinc chalcogenides ZnX (X=O, S, Se, Te) induced by ultrafast intense laser irradiation

Ren, Dahua; Xiang, Baoyan; Gao, Yan; Hu, Cheng; Zhang, Hong

doi:10.1063/1.4999445

Cited by 6 publications

(1 citation statement)

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“…The surface properties of ZnO are critical in determining the activity of the material, and in this respect, Wander and Harrison studied ZnO (101̅0) by ab initio simulations. Ren et al also performed ab initio simulations of lattice constants and lattice stabilities of ZnX (X = O, S, Se, Te) at different electronic temperatures using the pseudopotential method of generalized gradient approximation (GGA) within the DFT. Ellmer and Bikowski restated that one of the limitations in DFT model calculations is the underestimation of the fundamental difference of the ZnO band ( E g = 3.4 eV) with calculated band gap values ranging from 0.4 to 3.77 eV …”

Section: Methodsmentioning

confidence: 99%

Interfacial Chemistry with ZnO: In Operando Work Functions in Heterocells

Guerreiro

Baptista

Maia

et al. 2022

ACS Appl. Energy Mater.

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Interfacial additives such as oxides may help solve diffusion and nucleation obstacles in heterojunctions of solid-state devices. Healing strategies may rely on them, particularly in ZnO, which has numerous applications, from photovoltaics and sensors to superconductors and batteries as a lithiumphilic interlayer. Here, we show a case study based on in operando cells with two heterojunctions and the ZnO as a dielectric semiconductor. The cells show how the Cu/ZnO surface chemical potentials equalize by forming a more negatively charged region where nucleation of a new phase will likely be facilitated and the dielectric's role in interlaying with negative and positive electrodes. The highly ohmic behavior of the interface, negative electrode (metal)/dielectric, is also analyzed. The advantage of the scanning Kelvin probe (SKP) in studying the surface chemical potentials is demonstrated. Ab initio simulations used density functional theory (DFT) and hybrid functional HS06 to determine the bulk ZnO's band structure and optical properties, including relative permittivities. Aluminum, zinc, copper, and zinc oxide work functions were obtained after simulating the correspondent surfaces and compared with contact potentials obtained with SKP. The study extends hyperbolically into the cell's dimensions to understand all of the interplays of the components. An unexpected long-range equalization of the surface chemical potentials of the three cell constituents away from the interfaces may mirror a metal−insulator−metal plasmonic interaction that can be tailored for solar applications.

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Section: Methodsmentioning

confidence: 99%