Exploration of nonlinear optical materials by introducing information science
學年 114
學期 1
出版（發表）日期 2025-10-17
作品名稱 Exploration of nonlinear optical materials by introducing information science
作品名稱（其他語言）
著者 Kosuke Shirai; Tomoyuki Tamura; Ming-Hsien Lee; Bingbing Zhang; Masayuki Karasuyama
單位
出版者
著錄名稱、卷期、頁數 Journal of Materials Chemistry C 13(45), p.22560-22566
摘要 A material search scheme is proposed herein to discover novel deep ultraviolet nonlinear optical (NLO) crystals. The scheme combines first-principles calculations of the optical properties, including birefringence and second-harmonic generation (SHG) susceptibility based on the density functional perturbation theory (DFPT), and prediction of the NLO properties using graph neural networks (GNNs). Systematic comparisons using a common computational code revealed that the DFPT method reproduced the experimental values better than the conventional sum-over-states (SOS) method. The accuracy of the scheme for predicting NLO properties was improved by including angle information in the crystal graph representation. By screening 6660 oxides with bandgaps greater than 4.0 eV in the Materials Project (MP) database, nine promising NLO crystals with dynamic stability were discovered. Moreover, new crystals are expected to be identified by extending the range of applications of the developed scheme from oxides to nitrides and sulfides.
關鍵字
語言 en
ISSN 2050-7534; 2050-7526
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 否
國別 GBR
公開徵稿
出版型式 ,電子版,紙本
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/129544 )