Ab-initio Calculation of Nonlinear Optical Susceptibilities in Germanium Quantum Dots

被引：0

作者：

Islam, Shadli ^{[1
]}

Shah, Harsh ^{[1
]}

Shiri, Daryoush ^{[2
]}

Nekovei, Reza ^{[1
]}

Verma, Amit ^{[1
]}

机构：

[1] Texas A&M Univ Kingsville, Dept Elect Engn & Comp Sci, Kingsville, TX 78363 USA

[2] Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden

来源：

2018 IEEE 13TH NANOTECHNOLOGY MATERIALS AND DEVICES CONFERENCE (NMDC) | 2018年

关键词：

Germanium; Quantum Dots; nonlinear optics; second order susceptibility; DFT; SIESTA (R); REFLECTANCE ANISOTROPY;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Using Time Independent Density Functional Theory (TIDFT) implemented in SIESTA (R) we calculated the 2nd order and 3rd order nonlinear optical susceptibilities of small Germanium Quantum Dots (GeQD). We observe that the symmetry breaking due to surface termination enhances chi((2)) up to 299.1 pm/V which promises a strong Second Harmonic Generation (SHG) in GeQDs. Diagonal components for chi((2)) tensor are 52.5, 11.2, 299.1 pm/V, for xxx, yyy and zzz, respectively. The 3rd order susceptibility, chi((3)), is within the range of (0.2-0.4) x 10(-18) m(2)/V-2 which is close to the reported experimental values of bulk Germanium. This study suggests possibilities of enhancing SHG in GeQDs through symmetry breaking via strain and surface termination/reconstruction as well as suitability of this fast and less-computationally intensive Density Functional Theory (DFT)-based method in predicting nonlinear optical susceptibilities of nano structures.

引用

页码：113 / 116

页数：4

共 50 条

[21] AB-INITIO CALCULATION OF MOLECULES .2.
ULMER, W
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1972, A 27 (12): : 1713 - 1716
[22] AB-INITIO CALCULATION OF ACETYLENE AND ITS MONODERIVATIVES
VITKOVSKAYA, NM
LYAST, IT
FROLOV, YL
JOURNAL OF STRUCTURAL CHEMISTRY, 1974, 15 (04) : 584 - 587
[23] Ab-initio calculation of elastic constants of TiN
Zhang, M
He, J
SURFACE & COATINGS TECHNOLOGY, 2001, 142 : 125 - 131
[24] AB-INITIO CALCULATION OF NATURAL HYBRID ORBITALS
YE, SY
ZHAN, CG
WAN, J
ZHANG, CJ
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1994, 119 (02): : 231 - 236
[25] AB-INITIO CALCULATION OF THERMODYNAMIC PROPERTIES OF SILICON
WEI, SQ
LI, CL
CHOU, MY
PHYSICAL REVIEW B, 1994, 50 (19): : 14587 - 14590
[26] Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne
Behzad, Somayeh
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2016, 83 : 211 - 214
[27] Ab-initio Characterization of Electronic Properties of PbTe Quantum Dots Embedded in a CdTe Matrix
Leitsmann, R.
Bechstedt, F.
HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '10, 2011, : 135 - +
[28] Ab initio molecular design of third-order nonlinear optical susceptibilities of polysilanes
Hamada, T
POLYMER PHOTONIC DEVICES, 1998, 3281 : 326 - 335
[29] Ab-initio electronic structure calculation of the InAs multiple quantum wells in bulk GaAs
Tit, N
Peressi, M
APPLIED SURFACE SCIENCE, 1996, 104 : 656 - 660
[30] Silicon and Germanium Nanostructures for Photovoltaic Applications: Ab-Initio Results
Ossicini, Stefano
Amato, Michele
Guerra, Roberto
Palummo, Maurizia
Pulci, Olivia
NANOSCALE RESEARCH LETTERS, 2010, 5 (10): : 1637 - 1649

← 1 2 3 4 5 →