Synthesis, Crystal Structure and Electronic Structure of Novel Semiconducting KCdAsS3

摘要: 摘要 A new compound of KCdAsS3 (Mr= 322.60) was successfully synthesized using thiourea reactive flux method. The crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in a monoclinic system of space group P2 (1)/n with a= 5.9537 (7), b= 16.633 (3), c= 6.093 (1) angstrom, beta= 90.781 (3) degrees, V= 610.0 (1) angstrom (3), Z= 4, Dc= 3.513 g/cm (3), mu (MoKa)= 10.52 mm (-1), F (000)= 592, R= 0.057 and wR= 0.136 for 899 observed reflections with I> 2 sigma (I). The crystal structure of KCdAsS3 features [CdAsS3]-layers, which are separated by K+ ions. First-principles calculations show that KCdAsS3 is an indirect band gap semiconductor with a band gap of 2.3 eV. The novel layered compound of tetrahedra CdS4 and pyramids AsS3 is potentially useful for photoluminescent, photocatalytic and photoelectric applications.