ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M = Al, Cu, x=0.25) for application of memory devices

被引：22

作者：

Khera, Ejaz Ahmad ^{[1
]}

Ullah, Hafeez ^{[1
]}

Imran, Muhammad ^{[2
]}

Niaz, Niaz Ahmad ^{[3
]}

Hussain, Fayyaz ^{[3
]}

Khalil, R. M. Arif ^{[3
]}

Resheed, Umbreen ^{[3
]}

Rana, Anwar Manzoor ^{[3
]}

Hussain, Muhammad Iqbal ^{[3
,4
]}

Mahata, Chandreswar ^{[5
]}

Kim, Sungjun ^{[6
]}

机构：

[1] Islamia Univ Bahawalpur, Dept Phys, Bahawalpur, Pakistan

[2] Govt Coll Univ Faisalabad, Dept Phys, Faisalabad 38000, Pakistan

[3] Bahauddin Zakariya Univ, Dept Phys, Mat Simulat Res Lab MSRL, Multan 60800, Pakistan

[4] Univ Educ, Dept Phys, Lahore 54000, Pakistan

[5] Chungbuk Natl Univ, Sch Elect Engn, Cheongju 28644, South Korea

[6] Dongguk Univ, Div Elect & Elect Engn, Seoul 04620, South Korea

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2021年 / 103卷

关键词：

DFT; TB-mBJ; DOS; CFs; Boltztrap; Thermoelectric; TOTAL-ENERGY CALCULATIONS; OXIDE; COMPRESSIBILITY; TRANSITION; PEROVSKITE; RESISTANCE; SRZRO3; BAZRO3;

D O I：

10.1016/j.jmgm.2020.107825

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The structural, electronic and thermoelectric properties of AZr(1-x)M(x)O(3) (A = Ba, Ca, Sr; M = Al, Cu, x = 0.25) without and with an oxygen vacancy (Vo) have been unveiled using the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) functional along with Tran-Blaha modified Becke-Jonhson (TB-mBJ)approximation based on Density Functional Theory (DFT) in the framework of WIEN2k code for memristors applications. Moreover, isosurface charge density plots have been calculated by using Vienna ab initio Simulation Package (VASP) simulation code. The analysis of structural parameters reveals that substituting Zr4+ with Al3+ and Cu2+ causes the lattice distortion which tends to increase in the presence of Vo along with dopant. The study of band structure, density of states (DOS) and isosurface charge density plots predict the enhanced charge conduction and formation of conducting filaments (CFs) for all composites with dopant and/or Vo. Moreover, spin polarized density of states for Cu doped composites has also been calculated to confirm the large exchange splitting of Cu-3d states. The thermoelectric characteristics of considered composites have also been explored using the Boltztrap code to better explain the semi-classical Boltzmann transport theory. Thermoelectric parameters confirm the semiconductor nature of all composites, ensuring the compatibility for memristors and thermoelectric devices applications. In addition to this spin polarized thermoelectric behavior of Cu doped composites that ensure the contribution of spin down (down arrow) states of Cu for charge transport mechanism. The SrZrCuO3+Vo composite is found most promising candidate followed by BaZrCuO3 for memristors applications while, CaZrCuO3 is found most suitable amongst studied composites for thermoelectric devices. (C) 2020 Elsevier Inc. All rights reserved.

引用

页数：13