title: The influence of hydrogen bonding on the nonlinear optical properties of a semiorganic material NH4B[D-(+)-C4H4O5]2·H2O: a theoretical perspective.
abstract: In this work, a potential semiorganic nonlinear optical candidate NH4B[D-(+)-(C4H4O5)]2·H2O (NBC) has been studied using Density Functional Theory. The origin of the second harmonic generation (SHG) effect of NBC crystals for the NH4B[D-(+)-(C4H4O5)]2·H2O molecular complex is explained by employing a combination of the density of states, SHG density and molecular orbital analysis. It reveals a way in which the organic and ammonium groups affect the SHG processes in a significantly different manner in the crystals and the molecular complex. In particular, the role of hydrogen bonding interaction in influencing the electronic structure and nonlinear optical properties is explicitly identified and explained.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
authors.forename: Chen
authors.initials: C
authors.lastname: Lei
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.forename: Bingbing
authors.initials: B
authors.lastname: Zhang
authors.forename: Ming-Hsein
authors.initials: MH
authors.lastname: Lee
authors.forename: Qun
authors.initials: Q
authors.lastname: Jing
authors.forename: Zhaohui
authors.initials: Z
authors.lastname: Chen
authors.forename: Xu-Chu
authors.initials: XC
authors.lastname: Huang
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan
authors.forename: Muhammad Ramzan Saeed Ashraf
authors.initials: MR
authors.lastname: Janjua