ZnGeP2晶体点缺陷的研究进展

无机材料学报, 2008, 23(6): 1089-1095. doi: 10.3321/j.issn:1000-324X.2008.06.001

ZnGeP2晶体点缺陷的研究进展

朱崇强 ^1, , 杨春晖 ^2, , 王猛 ^3, , 夏士兴 ^4, , 马天慧 ^5, , 吕维强 ^6,

1.哈尔滨工业大学应用化学系,哈尔滨,150001

2.哈尔滨工业大学应用化学系,哈尔滨,150001

3.哈尔滨工业大学应用化学系,哈尔滨,150001

4.哈尔滨工业大学应用化学系,哈尔滨,150001

5.哈尔滨工业大学应用化学系,哈尔滨,150001

6.哈尔滨工业大学应用化学系,哈尔滨,150001

基金项目: 国家自然科学基金(50572018)

关键词： ZnGePz晶体 , 电子顺磁共振 , 受主缺陷 , 施主缺陷 , 密度泛函理论

Developments of Point Defects in ZnGeP2 Crystals

ZnGeP2晶体是具有重要应用背景的红外非线性光学材料.晶体中的点缺陷严重限制了ZnGeP2晶体的应用发展.本工作介绍了ZnGeP2晶体点缺陷的最新研究进展情况.首先,利用电子顺磁共振技术研究了ZnGeP2晶体的点缺陷.主要存在缺陷是受主缺陷V-Zn及施主缺陷VOP和Ge+Zn,其相应的缺陷能级分别为E(V-Zn)=EC-(1.024±0.03)eV,E(VOP)=EV+(1.61±0.06)eV和E(Ge+Zn)=EV+(1.70±0.03)eV.对晶体作了电子照射及高温退火等处理后,又分别发现了两种缺陷V3-Ge和Vpi.其次,利用全势能线性muffin-tin轨道组合法模拟研究了ZnGeP2晶体的点缺陷.主要存在缺陷及缺陷能级的计算结果与实验结果基本一致,但由于理论模拟与实际情况还存在差距,有些计算结果与实验结果相矛盾.因此,将实验与理论有机结合研究晶体的点缺陷是今后研究的重点.

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