DFT Study of Electronic and Optical Properties of Cu2O Nanostructures

被引：3

作者：

Sharma, Shatendra ^{[1
,2
]}

Sharma, Jyotsna ^{[3
]}

机构：

[1] Jawaharlal Nehru Univ, Sch Engn, New Delhi 110067, India

[2] Jawaharlal Nehru Univ, Univ Sci Instrumentat Ctr, New Delhi 110067, India

[3] Amity Univ Haryana, Amity Sch Appl Sci, Gurugram 122143, India

来源：

PROCEEDINGS OF THE NATIONAL CONFERENCE ON RECENT ADVANCES IN CONDENSED MATTER PHYSICS: RACMP-2018 | 2019年 / 2093卷

关键词：

Cuprous Oxide; DFT; Band Structure; Size Dependence; CUPROUS-OXIDE; ENERGY-BANDS; OXIDATION; REDUCTION; CUO;

D O I：

10.1063/1.5097101

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The DFT calculations are performed with LDA, GGA and mGGA functionals without spin orbit interactions for cuprous oxide cluster structures of various sizes. The band structure, density of states and optical spectra are calculated for different sizes of Cu2O cluster structures ranging from 0.5 nm to 3 nm. The calculated values of band gap for Cu2O show large variations with different functionals. The band gap calculated for the structures of lowest size shows a rapid increase with cluster size and follows a plateau for the sizes larger than 1.5 nm. This band gap sensitivity with cluster size can be utilized for customizing the band gap of the material by adjusting the particle size. The shift of refractive index minima towards shorter wavelengths is also observed from the optical spectra. Not much experimental and theoretical data in this size range are available for comparison. The results of calculations are compared with the scant data wherever available.

引用

页数：4

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[31] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].