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中国物理学会期刊

第一性原理研究Mg,Si和Mn共掺GaN

CSTR: 32037.14.aps.58.450

First principle study of Mg,Si and Mn co-doped GaN

CSTR: 32037.14.aps.58.450
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  • 采用基于密度泛函理论(DFT)的第一性原理平面波赝势法(PWP)计算Mg,Si和Mn共掺GaN电子结构和光学性质,分析比较计算结果.计算表明:掺杂后体系均在能隙深处产生自旋极化杂质带,具有半金属性,能产生自旋注入.与Mn掺杂GaN比较,Mg共掺后能使居里温度(TC)升高,并在1.0eV出现源于Mn4+离子基态4T1(F)到4T2 

    Calculations of electronic structures and optical properties of Mg (or Si) and Mn co-doped GaN were carried out by means of first-principle plane-wave pesudopotential (PWP) based on density functional theory. The spin polarized impurity bands of deep energy levels were found for both systems. They are half metallic and suitable for spin injectors. Compared with GaN:Mn,GaN:Mn-Mg exhibits a significant increase in TC,while the 1.3eV absorption peak in GaN:Mn disappears due to addition of Mg. In addition,a strong absorption peak due to 4T1(F)→4T2(F) transition of Mn4+ were observed near 1.1eV. Nevertheless,GaN:Mn-Si failed to show increase of TC,and the absorption peak was not observed at the low energy side.

     

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