Preparation and characterization of novel CuClSe2 semiconductor thin film

Defect physics and electronic properties of Cu3PSe4from first principles

“…The first step self consistently solves for formation temperature concentrations n (1) D,q of each defect type and charge state. The second step self consistently solves for room temperature charge state concentrations n (2) D,q while holding the defect type concentrations n D = q n D,q fixed to their formation temperature values. Nonequivalent sites of the defects V Cu and P Se have been treated as separate defects.…”

“…The growing family of multinary copper chalcogenides has been of great interest for solar photovoltaic applications. In addition to the commonly used solar absorber CuIn 1−x Ga x Se 2 (CIGS), materials that have raised interest include Cu 2 ZnSnS 4 , Cu 7 TlS 4 1 , CuClSe 2 2 , CuBiS 2 3 , CuSbS 2 3 , and Cu 3 BiS 3 4 . Recently the p-type semiconductor Cu 3 PSe 4 has been established 5 to have a direct bandgap of E g = 1.4 eV, with a calculated absorption α > 5 × 10 4 cm −1 for wavelengths less than 630 nm.…”

Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

“…51 Finally, we checked the thermal stability of 2D CuXSe 2 by running ab initio molecular dynamics (AIMD) simulations at 300 and 450 K for 5 ps (see technical details in the ESI †). Note that, experimentally, bulk CuClSe 2 melting point is about 601 K. 21 As shown in Fig. S1, † the interchain (Cu-Se) and intrachain (Cu-X, Se-Se) bonds remain almost intact, even at temperatures as high as 450 K. The tetrahedral CuX 2 Se 2 and selenium chain motifs persist up to 450 K, conrming the good thermal stabilities of 2D CuXSe 2 materials.…”

“…However, the potential applications of CuClSe 2 , the rst copper halide dichalcogen to be synthesized, have been experimentally investigated in optoelectronic devices. 21,22 Previous studies showed the compound is a semiconductor with an indirect band gap of 1.45 eV and very high absorption coefficients in the range of 10 4 -10 5 cm À1 . 21 Additionally, the low cost, convenient preparation, and high efficiency of CuClSe 2 make it a promising light absorber material that could potentially be exploited in solar cells.…”

“…21,22 Previous studies showed the compound is a semiconductor with an indirect band gap of 1.45 eV and very high absorption coefficients in the range of 10 4 -10 5 cm À1 . 21 Additionally, the low cost, convenient preparation, and high efficiency of CuClSe 2 make it a promising light absorber material that could potentially be exploited in solar cells. Therefore, it is of great importance to understand the electronic and optical properties of this type of material.…”