Optical Properties of Pure and Mixed Germanium and Silicon Quantum Dots

被引：0

作者：

Niaz, Shanawer ^{[1
]}

Zdetsis, Aristides D. ^{[2
]}

Badar, Manzoor Ahmad ^{[1
]}

Hussain, Safdar ^{[1
]}

Sadiq, Imran ^{[3
]}

Khan, Muhammad Aslam ^{[4
]}

机构：

[1] Univ Sargodha, Dept Phys, PK-40100 Sargodha, Pakistan

[2] Univ Patras, Dept Phys, Mol Engn Lab, GR-26500 Patras, Greece

[3] Univ Punjab, Ctr Excellence Solid State Phys, Lahore, Pakistan

[4] BUITEMS, Dept Phys, Quetta 87300, Pakistan

来源：

JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN | 2016年 / 38卷 / 02期

关键词：

Silicon; Germanium; Quantum Dots; Density Fumctional Theory; Band Gap Engineering; Optical Properties; EFFECTIVE CORE POTENTIALS; AB-INITIO; MOLECULAR CALCULATIONS; NANOCRYSTALS; NANOCLUSTERS; GAP; GE;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional of Becke, Lee, Yang and Parr (B3LYP) in combination with good quality basis sets. As we have shown in our previous work, this combination is an accurate and computationally efficient way for such calculations. The mixed quantum dots, as would be expected, are more versatile and offer more possibilities for band gap engineering, with gap values (electronic and optical) between those of the corresponding Si and Ge dots. Our results support the quantum confinement theory for all three types of QDs.

引用

页码：207 / 213

页数：7

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