Effect of Fe doping on optoelectronic properties of CdS nanostructure: Insights from DFT calculations

被引：17

作者：

Azam, Sikander ^{[1
]}

Abbas, Zeesham ^{[2
]}

Bilal, Qasim ^{[2
]}

Irfan, Muhammad ^{[2
]}

Khan, Muhammad Adil ^{[3
]}

Naqib, S. H. ^{[4
]}

Khenata, R. ^{[5
]}

Muhammad, Shabbir ^{[6
,7
]}

Algarni, H. ^{[6
]}

Al-Sehemi, Abdullah G. ^{[7
,8
]}

Wang, Xiaotian ^{[9
]}

机构：

[1] RIPHAH Int Univ, Dept Phys, Fac Engn & Appl Sci, 1-14 Campus, Islamabad, Pakistan

[2] Univ Lahore, Dept Phys, Sargodha Campus, Punjab, Pakistan

[3] Islamia Coll Peshawar, Dept Phys, Peshawar, Pakistan

[4] Univ Rajshahi, Dept Phys, Rajshahi 6205, Bangladesh

[5] Univ Mascara, LPQ3M, Mascara 29000, Algeria

[6] King Khalid Univ, Coll Sci, Dept Phys, POB 9004, Abha 61413, Saudi Arabia

[7] King Khalid Univ, RCAMS, POB 9004, Abha 61413, Saudi Arabia

[8] King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha 61413, Saudi Arabia

[9] Southwest Univ, Sch Phys Sci & Technol, Chongqing 400715, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2020年 / 583卷 / 583期

关键词：

DFT; Nanostructure; Magnetic properties; Optical properties; FPLAPW method; MAGNETIC-PROPERTIES; PHOTOCATALYTIC ACTIVITY; ELECTRONIC-STRUCTURE; NANOCRYSTALS; WURTZITE; WATER; CO;

D O I：

10.1016/j.physb.2020.412056

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Cadmium sulfide has been the subject of wide studies due to its vast applications in solar cells. Bilayer system of Fe doped CdS, is used for synthesis of metal coated semiconductor nanocrystals to fabricate variety of electro-luminescent and optical devices. The electronic and optical properties of Fe doped CdS nanostructures were investigated by first principles computations. The electronic properties (band structures and densities of states) have been estimated to evaluate the effect of the Fe doping on the electronic and optical properties of CdS nanostructure. Results show that the properties of CdS are changed when Fe is doped in the parent material. Calculations reveal a semiconducting nature with different behavior for both spin up and down band structures. Fe induced change in the studied properties nanostructured CdS is discussed. Absorption characteristics of Fe doped CdS may be related to the change among valence band and vacant d-orbitals of Fe.

引用

页数：8

共 38 条

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