Physical properties of Mn- and Fe-doped CaS: A DFT insights

Experiments and DFT investigation of microwave-assisted sol–gel method prepared S-doped g-C3N4 for enhanced photocatalytic degradation of gaseous toluene

“…The Fermi energy level of CN-S(1) is shifted to the CB, implying the occurrence of n-type doping, which can generate more electrons and thus increase the reduction capacity. 43…”

“…The Fermi energy level of CN-S(1) is shifted to the CB, implying the occurrence of n-type doping, which can generate more electrons and thus increase the reduction capacity. 43 In addition, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are shown in Fig. 8.…”

First-principles study of room-temperature ferromagnetism in transition-metal doped H-SiNWs

“…These overlapping states show that p–d hybridization took place between them. 64,65 Due to this hybridization, the spin-up states lie below and the spin-down states lie above the Fermi level. This splitting of states leads to spin polarization.…”

Crystal density of CaS under pressure up to 40 GPa

“…These binary compounds are made from group II and VI elements of the Periodic Table . II-VI semiconductors are used as host material for various applications ranging from photo and electroluminescent thin films to magneto-optical devices [4]. At room temperature and ambient pressure, several IIB-VIB binary compounds (ZnS, ZnSe, CdS, CdTe,…..etc) crystallize in zincblende (B3) or/and wurtzite (B4) phases [5,6], while the majority of IIA-VIB group (MgS, MgSe, CaTe, …..etc) crystallize in rock-salt (B1) or/and zincblende (B3) phases [1,7,8]. Using the energy-dispersive x-ray-diffraction techniques, Luo et al [1] have investigated the crystal structures of three calcium chalcogenides CaS, CaSe, and CaTe compounds.…”

“…They found that first-order phase transformation from the NaC1 phase to the CsCl phase was observed at 40 GPa for CaS semiconducting compound. Using the FP-LAPW method, Amari [7] has studied the structural, electronic magnetic and elastic properties of Ca0.75Mn0.25S and Ca0.75Fe0.25S semiconductors, while Ali et al [8] have investigated the structural parameters, electronic properties and optical response of II-VI compounds through the modified Becke-Johnson (mBJ) potential. They found that mBJ is an efficient theoretical technique for the calculation of the band structures of II-VI chalcogenides compared to other theoretical approaches (LDA, GGA, and EV-GGA).…”