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首页> 外文期刊>Journal of Experimental and Theoretical Physics >Electronic Structure and the Local Electroneutrality Level of SiC Polytypes from Quasiparticle Calculations within the GW Approximation
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Electronic Structure and the Local Electroneutrality Level of SiC Polytypes from Quasiparticle Calculations within the GW Approximation

机译：GW近似内准粒子计算得出的SiC多晶型的电子结构和局部电中性能级

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摘要

The most important interband transitions and the local charge neutrality level (CNL) in silicon carbide polytypes 3C-SiC and nH-SiC (n = 2-8) are calculated using the GW approximation for the self energy of quasiparticles. The calculated values of band gap E_g for various polytypes fall in the range 2.38 eV (3C-SiC)-3.33 eV (2H-SiC) and are very close to the experimental data (2.42-3.33 eV). The quasiparticle corrections to E_g determined by DFT-LDA calculations (about 1.1 eV) are almost independent of the crystal structure of a polytype. The positions of CNL in various polytypes are found to be almost the same, and the change in CNL correlates weakly with the change in E_g, which increases with the hexagonality of SiC. The calculated value of CNL varies from 1.74 eV in polytype 3C-SiC to 1.81 eV in 4H-SiC.
机译：碳化硅多晶型3C-SiC和nH-SiC（n = 2-8）中最重要的带间跃迁和局部电荷中性水平（CNL）是使用准粒子的GW近似来计算的。各种多型体的带隙E_g的计算值落在2.38 eV（3C-SiC）-3.33 eV（2H-SiC）的范围内，非常接近实验数据（2.42-3.33 eV）。通过DFT-LDA计算确定的对E_g的准粒子校正（约1.1 eV）几乎与多型体的晶体结构无关。发现各种多型体中CNL的位置几乎相同，并且CNL的变化与E_g的变化弱相关，而E_g的变化随SiC的六角形而增加。 CNL的计算值从多型3C-SiC中的1.74 eV到4H-SiC中的1.81 eV不等。

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