Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4

被引：52

作者：

Li, Yanlu ^{[2
]}

Fan, Weiliu ^{[1
]}

Sun, Honggang ^{[2
]}

Cheng, Xiufeng ^{[2
]}

Li, Pan ^{[2
]}

Zhao, Xian ^{[2
]}

机构：

[1] Shandong Univ, Dept Chem & Chem Engn, Jinan 250100, Peoples R China

[2] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2011年 / 23卷 / 22期

基金：

中国国家自然科学基金;

关键词：

CRYSTAL-STRUCTURE; CU2CDGES4; 1ST-PRINCIPLES; GROWTH;

D O I：

10.1088/0953-8984/23/22/225401

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Li2CdGeS4 and Li2CdSnS4 are novel quaternary diamond-like semiconductors (DLSs) which have been synthesized recently. We present first-principles calculations of their electronic, optical and lattice dynamic properties with the plane-wave pseudopotential method. We have found an indirect band gap of 2.78 eV for Li2CdGeS4 and a direct band gap of 2.50 eV for Li2CdSnS4. The serious stretching vibrations of the Ge/Sn-S and Li-S bonds may enhance their phonon energies, and cause them to exhibit high heat capacities and Debye temperatures, which are promising for nonlinear optical applications. Compared with Cu-based DLSs, Li plays a key role in enlarging the band gaps and increasing the lattice phonon energies, which would increase the thermal conductivity accompanied by an increase of the optical damage threshold.

引用

页数：11

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