A novel broken-gap chemical-bonded SiC/TiCO heterojunction with band to band tunneling: first-principles investigation.

A broken-gap heterojunction is a bright approach for designing tunneling field-effect transistors (TFETs) due to its distinct quantum tunneling mechanisms. In this study, we investigate the electronic structure and transport characteristics of a SiC/TiCO heterojunction, as well as the impacts of electric field and strain on the electronic properties density functional theory. We determine that the interfacial atoms of the heterojunction are covalently bonded, forming a type-III heterojunction with a broken-gap.

InN/XS (X = Zr, Hf) vdW heterojunctions: promising Z-scheme systems with high hydrogen evolution activity for photocatalytic water splitting.

Z-scheme van der Waals heterojunctions are very attractive photocatalysts attributed to their excellent reduction and oxidation abilities. In this paper, we designed InN/XS (X = Zr, Hf) heterojunctions and explored their electronic structure properties, photocatalytic performance, and light absorption systematically using first-principles calculations. We found that the valence-band maximum (VBM) and conduction-band minimum (CBM) of the InN/XS (X = Zr, Hf) heterojunctions are contributed by InN and XS, respectively.