Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

Lattice structures and electronic properties of WZ-CuInS 2 /WZ-CdS interface from first-principles calculations

“…The band structure and density of states (DOS) were also calculated for bulk WZ-CIS. [21] Through DOS analysis, the WZ-CIS is a direct band gap semiconductor with the calculated band gap of 0.2 eV through the method of GGA + U (U − J = 5.5 eV), which is similar with another calculated value [9] but lower than the experimental band gaps (1.47 eV). [38] By analysis of partial density of states (PDOS), the bottom of the conduction band is attributed by 5s-orbital of In atoms, and the uppermost valence band is mainly attributed by 3p-orbital of S atoms.…”

“…So far, we have performed studies on the CIS solar cells interface: the bond characteristics, electronic structure and interfacial energetic of the Mo (110)/MoSe 2 (100) interface, [20] and also for the WZ-CIS (100)/MoS 2 (−100) interface [21] by the first principles calculations. In this work, we theoretically study the properties of bulk WZ-CIS, bulk WZ-CdS, their surfaces and interfaces.…”

Lattice structures and electronic properties of WZ-CuInS2/MoS2 interface from first-principles calculations

“…They found that the minimum energy structure exhibits a semiconducting ground state with a band gap of about 1.3 eV, indicating that the WZ-CuInS 2 structure is a suitable material for photovoltaic applications. We have studied bond characteristics, interfacial energetic and electronic structure of Mo (110)/MoSe 2 (100) interface by the first principles calculations, and emphatically analyzed the interfacial electron redistribution and interfacial density of states [20]. …”