A tailored direct-to-indirect band structure transition in double perovskite oxides influences its photocatalysis efficiency

Boosted Photocatalytic Activities of Ag2CrO4 through Eu3+-Doping Process

“…An analysis of Figure S9 shows a change in the nature from indirect to direct band gap in model (3). 47 The analysis of the DOS reveals that Eu 3+ doping in model (3) provokes a decrease of the E gap value, as it has been previously observed in other ternary metal oxides during the Eu doping process. 48−50 The most striking difference is that the Eu-4d states appear in the CB, while the defect state provoked by the V Ag mainly contributes to the VB: in model ( 1), the contribution of tetrahedral Ag is notably increased compared to pure Ag 2 CrO 4 , while in model ( 2), there is a lower contribution of tetrahedral Ag by the formation of a [AgO 5 ] coordination.…”

Predicting band gaps of ABN3 perovskites: an account from machine learning and first-principle DFT studies

“…Presence of indirect band gaps with gap openings in the range 0.94-1.81 eV may render their applications in photovoltaics. [92][93][94][95][96] In this connection it may be relevant to mention that while the PBE functional is known to underestimate the E g values of the systems in general, 14,[33][34][35][36]40,41,43 the HSE06 functional on the other hand can predict the E g values of the compounds in close agreement with the experimental observations. 14,33,40,45,97 The ) is mathematically expressed as: 98…”

“…Presence of indirect band gaps with gap openings in the range 0.94–1.81 eV may render their applications in photovoltaics. 92–96 In this connection it may be relevant to mention that while the PBE functional is known to underestimate the E g values of the systems in general, 14,33–36,40,41,43 the HSE06 functional on the other hand can predict the E g values of the compounds in close agreement with the experimental observations. 14,33,40,45,97 The HSE06 XC energy functional ( E HSE06 XC ) is mathematically expressed as: 98 E HSE06 XC = 1/4 E HF, SR X ( ω ) + 3/4 E PBE, SR X ( ω ) + E PBE, LR X ( ω ) + E PBE C where “X”, “C”, “SR” and “LR” symbolize the exchange, correlation, short range and long range terms respectively in the energy functional.…”

First-principles prediction of half metallic-ferromagnetism in La0.25Sr0.75Sn0.4In0.25Ru0.35O3 and enhanced experimental electrical and magnetic behaviours

“…11 Furthermore, ruthenium (Ru), a transition metal with good catalytic and magnetic properties, as well as excellent chemical stability, is often used as a substitute to enhance the activity and selectivity of catalytic materials. 12 Indium (In) is well known as a dopant in semiconductors often used in electronics, optics and solar cells due to its ability to improve electrical conductivity and form thin films. 13 Thus, the selection of these substitutes La, Ru and In in the new material has the essential objective of contributing to improving the performance and characteristics of the material for some intended applications.…”