A zero dimensional hybrid organic-inorganic perovskite ZnCl4 based: Synthesis, crystal structure, UV-vis, and electronic properties

被引：11

作者：

El Mrabet, Rajae ^{[1
]}

Kassou, Said ^{[1
]}

Tahiri, Obaida ^{[1
]}

Belaaraj, Abdesselam ^{[1
]}

El Ammari, Lahcen ^{[2
]}

Saadi, Mohamed ^{[2
]}

机构：

[1] Univ Moulay Ismail, Fac Sci, CNRST URAC 08, Lab Phys Mat & Modelisat Syst, BP 11201, Zitoune, Meknes, Morocco

[2] Mohammed V Univ Rabat, Fac Sci, Lab Chim Solide Appl, Ave Ibn Battouta,BP 1014, Rabat, Morocco

来源：

JOURNAL OF CRYSTAL GROWTH | 2017年 / 472卷

关键词：

Single crystal X-ray diffraction; Low dimensional structure; DFT; Hirschfeld surface analysis; Perovskites; Insulator material; DENSITY-FUNCTIONAL THEORY; ENERGY; POLARIZABILITY;

D O I：

10.1016/j.jcrysgro.2017.02.026

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

A low dimensional hybrid perovskite-like system [H3N (CH2)(8) NH3]ZnCl4 was synthesized by slow evaporation method at room temperature. Single crystal X-ray diffraction was used to characterize the crystal structure. The compound crystallizes into triclinic system P-1 space group with mutually surrounded inorganic (ZnCl4)(-2) organic (H3N-(CH2)(8) NH3) entities, and the following unit cell parameters: a = 6.9998(1) angstrom, b = 10.7846(2) angstrom, c = 11.0332(2) angstrom, alpha = 83.1730(10)degrees, beta = 82.0490(10)degrees, gamma = 73.2820(10)degrees, V = 787.27(2) angstrom(3) and Z = 2. The optical band gap deduced from UV-visible spectroscopy was found to be 4.9 eV. Hirshfeld surface analysis shows the importance of hydrogen bonding interactions to ensure the cohesion of the studied crystal. The band structures and electronic properties, such as total and partial densities of state, were investigated by density functional theory (DFT) using a local LDA and semi local GGA approaches. The obtained results reveal the insulating behavior of the material. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：76 / 83

页数：8

共 49 条

[1] Synthesis, structure, lattice energy and enthalpy of 2D hybrid perovskite [NH3(CH2)4NH3]CoCl4, compared to [NH3(CH2)nNH3]CoCl4, n=3-9 [J].