Electronic properties of semiconducting Ca2Si silicide: From bulk ton   nanostructures by means of first principles calculations

Migas D. B.; Bogorodz V. O.; Filonov A. B.; Shaposhnikov V. L.; Borisenko V. E.; Galkin N. G.

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Electronic properties of semiconducting Ca2Si silicide: From bulk ton nanostructures by means of first principles calculations

机译：半导体硅化Ca2Si的电子性质：借助第一原理从体吨纳米结构中计算

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Results of our ab initio calculations have revealed changes in electronic properties in Ca2Si semiconducting silicide when reducing dimensionality from bulk to slabs and, eventually, to nanowires. In the case of the bulk, Ca2Si is found to be a direct band-gap semiconductor with the band-gap value of 0.30, 0.60, and 0.79 eV by using the generalized gradient approximation, the modified Becke-Johnson exchange potential and the screened hybrid functional, respectively. We have also identified that

机译：我们的从头算的结果表明，当减小从大体积到平板以及最终到纳米线的尺寸时，Ca2Si半导体硅化物的电子性能会发生变化。在大块的情况下，通过使用广义梯度近似，改进的Becke-Johnson交换电势和筛选的杂化物，发现Ca2Si是带隙值为0.30、0.60和0.79 eV的直接带隙半导体功能分别。我们还发现

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《Japanese journal of applied physics》 |2015年第7s2期|07JA03.1-07JA03.7|共7页
作者
Migas D. B.; Bogorodz V. O.; Filonov A. B.; Shaposhnikov V. L.; Borisenko V. E.; Galkin N. G.;
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Belarusian State Univ Informat & Radioelect, Minsk 220013, Byelarus.;

Belarusian State Univ Informat & Radioelect, Minsk 220013, Byelarus.;

Belarusian State Univ Informat & Radioelect, Minsk 220013, Byelarus.;

Belarusian State Univ Informat & Radioelect, Minsk 220013, Byelarus.;

Belarusian State Univ Informat & Radioelect, Minsk 220013, Byelarus.;

Far Eastern Fed Univ, Vladivostok 690900, Russia.;

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Electronic properties of semiconducting Ca2Si silicide: From bulk ton nanostructures by means of first principles calculations

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