Comparison of interfaces, band alignments, and tunneling currents between crystalline and amorphous silica in Si/SiO 2 /Si structures

Recently, to improve the performance of an integrated metal-oxide-semiconductor (MOS) device, an attempt has been made in the industry to replace the amorphous oxide with a crystalline oxide. However, various characteristics caused by the difference between amorphous and crystalline oxide in the MOS structure have not been systematically investigated. Therefore, we demonstrate the difference in atomic interface structures, electronic structures, and tunneling properties concerning varied oxide phases in a representative system, Si/SiO 2 /Si structures, with sub-3 nm-thick silica from first-principles. We investigate two oxide phases of amorphous ( a -) and crystalline ( c -) SiO 2 with and without H passivation at the interface. Si/ a -SiO 2 exhibits a smooth interface layer, whereas Si/ c -SiO 2 exhibits an abrupt interface layer, resulting in the thicker interface layer of Si/ a -SiO 2 than Si/ c -SiO 2 . Thus for a given total silica thickness, the adequate tunneling-blocking thickness, where all the Si atoms form four Si–O bonds, is thinner in a -SiO 2 than c -SiO 2 , originating more tunneling current through a -SiO 2 than c -SiO 2 . However, the effects of dangling bonds at Si/ c -SiO 2 rather than Si/ a -SiO 2 on tunneling currents are crucial, particularly in valence bands. Furthermore, when the dangling bonds are excluded by H atoms at Si/ c -SiO 2 , the tunneling current dramatically reduces, whereas the H-passivation effect on the tunneling blocking at Si/ a -SiO 2 is insignificant. Our study contributes systematic knowledge regarding oxide phases and interfaces to promote for high performance of MOS devices.