scholarly journals Significant second-harmonic generation and bulk photovoltaic effect in trigonal selenium and tellurium chains

2021 ◽  
Author(s):  
Mei-Juan Cheng ◽  
Xiao-Hong Shi ◽  
Shunqing Wu ◽  
Zizhong Zhu
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Photovoltaic Effect ◽  
First Principles Calculations ◽  
Nlo Properties ◽  
One Dimensional ◽  
Linear And Nonlinear

One-dimensional (1D) selenium and tellurium crystalize in helical chainlike structures and thus exhibit fascinating properties. By performing first-principles calculations, we have researched the linear and nonlinear optical (NLO) properties of...

First-Principles Calculations of Nonlinear Optical Response Functions in Semiconductors

1999 ◽  
Vol 579 ◽  
Author(s):  
Sergey N. Rashkeev ◽  
Walter R. L. Lambrecht
Keyword(s):  
Crystal Structure ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Second Order ◽  
Response Functions ◽  
First Principles Calculations ◽  
Lmto Method

ABSTRACTWe present our implementation of the length-gauge formalism of Sipe and coworkers (Phys. Rev. B 48, 11705 (1993); ibid 52, 14636 (1995)) using the linearized muffin-tin orbital (LMTO) method and discuss its application to the calculation of second order response functions. The importance of gap corrections beyond LDA is discussed. As primary application, we discuss the second harmonic generation (SHG) coefficients of the SiC polytypes and of the chalcopyrites of both the II-IV-V2 and I-III-VI2 families. These examples illustrate the relation of the second order response function to the modification of the crystal structure and chemical substitutions.

Ba2Ge2Te5: a ternary NLO-active telluride with unusual one-dimensional helical chains and giant second-harmonic-generation tensors

2021 ◽  
Author(s):  
Mao-Yin Ran ◽  
Zuju Ma ◽  
Xintao Wu ◽  
Hua Lin ◽  
Qi-Long Zhu
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Metal Chalcogenides ◽  
One Dimensional

The class of non-centrosymmetric (NCS) metal chalcogenides is the most favorable candidates for promising nonlinear optical (NLO) crystals in the infrared (IR) band. However, most research achievements pay them attention...

scholarly journals Na4Yb(CO3)3F: A New UV Nonlinear Optical Material with a Large Second Harmonic Generation Response

Crystals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 381
Author(s):  
Qiaoling Chen ◽  
Min Luo ◽  
Chensheng Lin
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Diffuse Reflectance ◽  
Second Harmonic ◽  
Three Dimensional ◽  
One Dimensional ◽  
Nonlinear Optical Crystals ◽  
3D Network ◽  
3D Framework

A new nonlinear optical crystals fluoride carbonate, Na4Yb(CO3)3F, has been synthesized by mild hydrothermal method. The Na4Yb(CO3)3F crystallizes in the noncentrosymmetric space group Cc (no. 9) with the lattice parameters a = 8.018(3), b = 15.929(5), c = 13.950(5) Å and β = 101.425(6)°. The compound Na4Yb(CO3)3F has a high density of [CO3] groups. The structure can be described as one-dimensional [Na5Yb(CO3)2F2] chains connected by [CO3] groups, forming an intricate three-dimensional (3D) framework. Other Na+ and Yb3+ cations are located in the cavities of 3D network. The powder second harmonic generation (SHG) measurement shows that Na4Yb(CO3)3F features a large SHG response, about 4.3 times that of KH2PO4 (KDP), and is a phase-matchable material. In addition, its UV-Vis-NIR diffuse reflectance spectral data indicate that Na4Yb(CO3)3F has a large optical gap about 4.72 eV, which corresponds to the UV cut-off edge of 263 nm.

Polar potassium rare earth nitrates K2[RE(NO3)5(H2O)2] (RE = La, Ce, Pr and Nd). II. Linear and nonlinear optical properties

2000 ◽  
Vol 33 (2) ◽  
pp. 380-386 ◽  
Author(s):  
H. Hellwig ◽  
S. Rühle ◽  
P. Held ◽  
L. Bohatý
Keyword(s):  
Optical Properties ◽  
Rare Earth ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Point Group ◽  
Nonlinear Optical Properties ◽  
Rare Earth Nitrates ◽  
Linear And Nonlinear

Linear and nonlinear optical properties of the four isomorphic orthorhombic (point groupmm2) potassium rare earth nitrates K2[RE(NO3)5(H2O)2], with RE = La, Ce, Pr or Nd, have been investigated. Refractive indices in a wavelength range from 0.35 to 2.5 µm and the transmission spectra between 0.25 to 3.0 µm were measured. Using the Maker fringe technique, the d_{ijk}^{\rm\, SHG} coefficients of second-harmonic generation for a fundamental of the Nd–YAP laser (λ = 1079.5 nm) were determined for all four compounds. The d_{ijk}^{\rm\, SHG} coefficients of all four substances are about three times larger than those of KDP, as was first published by Ebberset al.[IEEE J. Quantum Electron.(1993),29, 497–507] for K2[La(NO3)5(H2O)2]. These nitrates are promising materials for application to nonlinear optics (e.g.second-harmonic generation of Nd laser radiation). The nonlinear optical properties of these compounds seem to have their origin mainly in the nitrate groups, as indicated by a simple model (summing the molecular hyperpolarizabilities of the NO3group). Neglecting local field effects, the hyperpolarizability of the NO3group was calculated as β222= 2.52 × 10−40 m4 V−1.

SnGa2GeS6: synthesis, structure, linear and nonlinear optical properties

2015 ◽  
Vol 44 (16) ◽  
pp. 7404-7410 ◽  
Author(s):  
Zuohong Lin ◽  
Chao Li ◽  
Lei Kang ◽  
Zheshuai Lin ◽  
Jiyong Yao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Band Gap ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Linear And Nonlinear

SnGa2GeS6 possesses a powder second harmonic generation response and a band gap of 2.04 eV.

First-principles study of intrinsic point defects in MgSiAs2

2019 ◽  
Vol 21 (9) ◽  
pp. 5295-5304
Author(s):  
P. Tuo ◽  
B. C. Pan
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Point Defects ◽  
First Principles ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Damage Threshold ◽  
Laser Damage Threshold ◽  
Laser Damage ◽  
High Laser

MgSiAs2 is a potential infrared-nonlinear optical (IR-NLO) material, due to its fine second harmonic generation (SHG) performance and high laser damage threshold (LDT).

Nonlinear optical ASnX (A = Na, H; X = N, P) nanosheets with divalent tin lone electron pair effect by first-principles design

Nanoscale ◽  
2020 ◽  
Vol 12 (27) ◽  
pp. 14895-14902
Author(s):  
Shengzi Zhang ◽  
Lei Kang ◽  
Zheshuai Lin
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
First Principles ◽  
Nonlinear Optical ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Second Harmonic ◽  
Electron Pairs ◽  
Divalent Tin

Divalent tin Sn2+ lone electron pairs can induce strong second harmonic generation density in 2D NaSnP and HSnN structures.

THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS

2012 ◽  
Vol 11 (01) ◽  
pp. 209-221 ◽  
Author(s):  
ASLI KARAKAŞ ◽  
ZİYA ERDEM KOÇ ◽  
MICHAELA FRIDRICHOVÁ ◽  
PETR NĚMEC ◽  
JAN KROUPA
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Second Order ◽  
Photon Absorption ◽  
Nlo Properties ◽  
Hartree Fock ◽  
H Nmr

p-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized π-electrons, structurally similar to the well known push-pull compound Disperse Red 1 (DR1).1 Due to the assembly of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To estimate the potential for second-order NLO properties, the electric dipole moment (μ), dispersion-free dipole polarizabilities (α) and first hyperpolarizabilities (β) have been determined by density functional theory (DFT) quantum chemical calculations at B3LYP/ 6-311 + G(d, p) level. According to the computation results, the synthesized compound exhibits non-zero β values and it might have second-order NLO behavior. Title compound has been synthesized and characterized by FT-IR, 1H-NMR and UV-Vis spectroscopies. The maximum one-photon absorption (OPA) wavelengths were estimated to be shorter than 450 nm by quantum mechanical computations using the configuration interaction (CI) method. The same result was achieved by UV-Vis spectra measurements, whereas the compound exhibited good optical transparency to the visible light. Quantitative measurements of second harmonic generation (SHG) at 800 nm and 1064 nm have been performed. The relative efficiency comparable with that of KDP (kalium diphosphate) has been observed with the exciting wavelength of 1064 nm, while the other wavelength led to strong absorption of produced light by the sample. In the following more detailed study on frequency-dependent first hyperpolarizabilities using time-dependent Hartree–Fock (TDHF) method have been computed at the wavelengths used in SHG measurements.

scholarly journals Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

2016 ◽  
Vol 18 (31) ◽  
pp. 21179-21189 ◽  
Author(s):  
M. Grüning ◽  
C. Attaccalite
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Dielectric Function ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

We calculated the frequency dependent macroscopic dielectric function and second-harmonic generation of cubic ZnS, ZnSe and ZnTe within time-dependent density-polarisation functional theory.

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