Electronic and optical properties of group IIA-IVB cubic perovskite oxides: Improved TB-mBJ study

被引：10

作者：

Ullah, Saif ^{[1
,2
]}

Iqbal, Tausif ^{[1
,2
]}

Rehman, Gul ^{[1
,2
]}

Ahmad, Iftikhar ^{[1
,3
]}

机构：

[1] Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan

[2] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan

[3] Gomal Univ, Dera Ismail Khan 29220, Pakistan

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 757卷

关键词：

Cubic perovskite oxides; ABO(3) (A = Ca; S; Ba; Ti; Zr; Hf); Chemical bonding; Electronegativity; Electronic band structures; Optical properties; Improved TB-mBJ; 1ST PRINCIPLES; 001; SURFACE; BAZRO3; 1ST-PRINCIPLES; BATIO3; BAHFO3; CAZRO3; CAHFO3;

D O I：

10.1016/j.cplett.2020.137887

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The recently developed improved Tran and Blaha modified Becke-Johnson exchange potential (TB-mBJ) approach within the framework of DFT is used to calculate band gaps and optical properties of cubic perovskites ABO(3) (A = Ca, Sr, Ba and B = Ti, Zr, Hf). The bonding nature and electronegativity difference between B-cation and O atoms are considerably influencing the electronic band gaps of these compounds. Improved TB-mBJ treats the electronic density appropriately between them, producing accurate band gaps. The optical response shows wide range of light absorption, from visible to ultraviolet, in these compounds expecting their possible applications in various optoelectronic devices.

引用

页数：8

共 50 条

[1] Electronic structure and optical properties of β-GaSe based on the TB-mBJ approximation
Tavana, A.
Sahmani, M. R.
RSC ADVANCES, 2016, 6 (76) : 72238 - 72245
[2] Investigation of electronic and optical properties of the ternary chalcogenides for optoelectronic applications: A TB-mBJ DFT study
Goumri-Said, Souraya
Shah, Mazhar Ali
Azam, Sikander
Irfan, Muhammad
Kanoun, Mohammed Benali
CURRENT APPLIED PHYSICS, 2023, 49 : 151 - 157
[3] First-principles study of electronic and optical properties of CdxMg1 − xO alloys, TB-mBJ calculations
S. Djaili
M. Hachi
B. Lagoun
T. Smain
A. Amor
K. Souleh
Optical and Quantum Electronics, 2023, 55
[4] Study of structural, electronic, elastic, optical and thermoelectric properties of half-Heusler compound RbScSn: A TB-mBJ DFT study
Besbes Anissa
Djelti Radouan
I. Kars Durukan
Optical and Quantum Electronics, 2022, 54
[5] DFT study on the structural, electronic, optical, and electrical properties of CuO based on GGA plus U and TB-mBJ approximations
Es-Smairi, Adil
Fazoun, Nejma
Maskar, E.
Bziz, Ibrahim
Ouhammou, Ahmed
Atmani, El Houssine
Laref, A.
Al-Qaisi, Samah
Rai, D. P.
MODERN PHYSICS LETTERS B, 2023, 37 (28):
[6] Study of structural, electronic, elastic, optical and thermoelectric properties of half-Heusler compound RbScSn: A TB-mBJ DFT study
Anissa, Besbes
Radouan, Djelti
Durukan, I. Kars
OPTICAL AND QUANTUM ELECTRONICS, 2022, 54 (06)
[7] First-principles study of electronic and optical properties of CdxMg1-xO alloys, TB-mBJ calculations
Djaili, S.
Hachi, M.
Lagoun, B.
Smain, T.
Amor, A.
Souleh, K.
OPTICAL AND QUANTUM ELECTRONICS, 2023, 55 (04)
[8] Comparative study of the electronic and photocatalytic properties of bulk and monolayer MX2: A TB-mBJ study
Nayak, Dipali
Thangavel, R.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2021, 264
[9] Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study
Javid, M. Arshad
Khan, Zafar Ullah
Mehmood, Zahid
Nabi, Azeem
Hussain, Fayyaz
Imran, M.
Nadeem, Muhammad
Anjum, Naeem
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2018, 32 (14):
[10] ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF Mg AND Al DOPED ZnO USING (TB-mBJ) MODIFIED BECKE JOHNSON POTENTIAL STUDY
Charan, P. Sai
Saketh, N.
Mahesh, R.
Pandarinath, M. Anand
WIDE BANDGAP MATERIALS, DEVICES, AND APPLICATIONS IV, 2019, 11126

← 1 2 3 4 5 →