NDLI: Theoretical investigation on the balance between large band gap and strong SHG response in BMO<sub>4</sub> (M = P and As) crystals

Content Provider	Royal Society of Chemistry (RSC)
Author	Yang, Zhihua Sun, Yanzhou Pan, Shilie Hou, Dianwei
Copyright Year	2017
Abstract	Nonlinear optical (NLO) materials with outstanding performances are particularly important in laser science. To design an efficient NLO material with an optimal balance between the optical band gap and the NLO coefficient is still a huge challenge. In this paper, the electronic structures and optical properties of two isostructural non-centrosymmetric BMO4 (M = P and As) crystals exclusively containing tetrahedral groups have been studied by the first-principles method. Our calculated results show the compounds exhibit excellent properties with a suitable balance of large band gap and large NLO coefficient for BPO4 (10.4 eV and 0.64 pm V−1) and BAsO4 (7.8 eV and 1.58 pm V−1). The unanticipated large second-harmonic generation (SHG) response can be understood by the relatively strong s–p hybridization in BMO4 (M = P and As). It is found that substitution of PO4 groups for AsO4 groups can increase the SHG effect and the birefringence but decrease the band gap. Whether the redshift of bandgap will be responsible for the change of SHG effect between BMO4 (M = P and As) is explored by energy correction method. The increased polarizability anisotropy of tetrahedral groups explained the enhanced birefringence.
Starting Page	2804
Ending Page	2809
Page Count	6
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	7
Issue Number	5
Journal	RSC Advances
DOI	10.1039/c6ra26568e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	NLO Laser science Second-harmonic generation Polarizability Anisotropy Electronvolt Birefringence Band gap Redshift
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Theory of second-harmonic generation in colloidal crystals.

Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response

Ba₅CdGa₆Se₁₅, a congruently-melting infrared nonlinear optical material with strong SHG response

Study of apodization of aperiodically poled lithium niobate (APPLN) for second harmonic generation (SHG)

Simultaneous enhancement of second and third harmonic generation in one-dimensional semiconductor photonic band gap

A flexible functional module to regulate ultraviolet optical nonlinearity for achieving a balance between a second-harmonic generation response and birefringence.

Potential dependence of the non-linear polarizability of an au(110) electrode (1998).

Pb₃B₆O₁₁F₂: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response

Studies on the growth and characterization of technologically important nonlinear optical NLO single crystals

Theoretical investigation on the balance between large band gap and strong SHG response in BMO₄ (M = P and As) crystals

Similar Documents

Theory of second-harmonic generation in colloidal crystals.

Rb2Na(NO3)3: A Congruently Melting UV-NLO Crystal with a Very Strong Second-Harmonic Generation Response

Ba5CdGa6Se15, a congruently-melting infrared nonlinear optical material with strong SHG response

Study of apodization of aperiodically poled lithium niobate (APPLN) for second harmonic generation (SHG)

Simultaneous enhancement of second and third harmonic generation in one-dimensional semiconductor photonic band gap

A flexible functional module to regulate ultraviolet optical nonlinearity for achieving a balance between a second-harmonic generation response and birefringence.

Potential dependence of the non-linear polarizability of an au(110) electrode (1998).

Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response

Studies on the growth and characterization of technologically important nonlinear optical NLO single crystals

Theoretical investigation on the balance between large band gap and strong SHG response in BMO4 (M = P and As) crystals

Ba₅CdGa₆Se₁₅, a congruently-melting infrared nonlinear optical material with strong SHG response

Pb₃B₆O₁₁F₂: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response

Theoretical investigation on the balance between large band gap and strong SHG response in BMO₄ (M = P and As) crystals