BaAs2: an arsenide with giant second harmonic generation enabled by interesting As–As bonds

IF 3.3 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Dalton Transactions Pub Date : 2025-06-24 DOI:10.1039/D5DT00889A

Qiang Liu, Guili Wang, Pifu Gong, Wentian Wu and Jiyong Yao

引用次数: 0

Abstract

The second harmonic generation (SHG) response of BaAs₂, which features As–As bonds beneficial for the nonlinear optical (NLO) properties, was reported for the first time in this work. BaAs₂ crystallizes in the monoclinic Pc space group with a non-centrosymmetric (NCS) structure, and it is a direct band gap semiconductor material with a band gap of 0.77 eV. The SHG measurements show that the SHG intensity of BaAs₂ is 1.2 times that of CdGeAs₂. Theoretical calculations indicate that the NLO effect of BaAs₂ mainly originates from the [As⁻] chains, and its maximum second-order NLO coefficient is 146.02 pm V⁻¹.

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BaAs2：一种具有巨大二次谐波产生的砷化物，由有趣的As-As键产生

本文首次报道了具有有利于非线性光学特性的As-As键的BaAs2的二次谐波产生（SHG）响应。BaAs2在单斜Pc空间群中结晶，具有非中心对称（NCS）结构，是一种直接带隙半导体材料，带隙为0.77 eV。SHG测量结果表明，BaAs2的SHG强度是CdGeAs2的1.2倍。理论计算表明，BaAs2的NLO效应主要来源于[As -毒链]，其最大二阶NLO系数为146.02 pm/V。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Dalton Transactions 化学-无机化学与核化学

CiteScore

6.60

自引率

7.50%

发文量

1832

审稿时长

1.5 months

期刊介绍： Dalton Transactions is a journal for all areas of inorganic chemistry, which encompasses the organometallic, bioinorganic and materials chemistry of the elements, with applications including synthesis, catalysis, energy conversion/storage, electrical devices and medicine. Dalton Transactions welcomes high-quality, original submissions in all of these areas and more, where the advancement of knowledge in inorganic chemistry is significant.