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中国物理学会期刊

基于自洽GW方法的碳化硅准粒子能带结构计算

CSTR: 32037.14.aps.61.137103

Quasiparticle band structure calculation for SiC using self-consistent GW method

CSTR: 32037.14.aps.61.137103
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  • 在多体微扰理论的框架下, 分别采用G0W0方法和准粒子自洽GW方法计算3C-SiC和2H-SiC的准粒子能级. 由一个平均Monkhorst-Pack网格点上的准粒子能级和准粒子波函数出发, 结合最局域Wannier函数插值, 得到3C-SiC和2H-SiC的自洽准粒子能带结构. 3C-SiC的价带顶在点, 导带底在X点. DFT-LDA, G0W0和准粒子自洽GW给出的3C-SiC间接禁带宽度分别为 1.30 eV, 2.23 eV和2.88 eV. 2H-SiC价带顶在 点, 导带底在K点. 采用DFT-LDA, G0W0和准粒子自洽GW方法得到的间接禁带宽度分别为2.12 eV, 3.12 eV和 3.75 eV. 计算基于赝势方法, 对于3C-SiC和2H-SiC的准粒子自洽GW计算给出的禁带宽度均比实验值略大.

     

    Quasiparticle band structures of 3C-SiC and 2H-SiC were calculated using ab initio many body perturbation theory with GW approximation. Quasiparticle energies along high symmetry lines in the first Brillouin zone were evaluated using quasiparitcle self-consistent GW (QPscGW) method and the Maximally-localized Wannier Function interpolation. Both 3C-SiC and 2H-SiC have an indirect band gap with valence band maximum locating at point. The conduction band maximum of 3C-SiC is at X point. As a comparison, band gaps of 3C-SiC calculated by DFT-LDA, one-shot G0W0 and QPscGW are 1.30 eV, 2.23 eV and 2.88 eV respectively. The conduction band minimum of 2H-SiC locates at K point with a band gap of 2.12 eV, 3.12 eV and 3.75 eV predicted by DFT-LDA, one-shot G0W0 and QPscGW respectively. Lattice parameters calculated by DFT-LDA were used in this work. The QPscGW calculations are based on pseudopotential method, predicting slightly larger bandgaps for both 3C-SiC and 2H-SiC comparing with experiments.

     

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