Structural, electronic and photocatalytic properties of atomic defective BiI3 monolayers

Resolving the intrinsic bandgap and edge effect of BiI3 film epitaxially grown on graphene

“…The band structures of monolayer BiI3 in Figure 5b reveal an indirect energy gap of 2.46 eV by employing the generalized gradient approximation in the Perdew-Burke-Ernzerhof form (GGA-PBE). All these results are consistent with the previous calculations of the electronic properties of monolayer BiI3 [26,36]. There are two kinds of BiI3 nanoribbon with different species of the edge, where one termination is composed of only I atoms as shown in Figure 5c and the other one is made up by both of I atoms and Bi atoms shown in Figure S5 in Supporting Information.…”

“…This deduction is further supported by the line profile consisting of 20 spectra collected along the dashed arrow in Figure S3 in Supporting Information, which shows the spatial distribution of STS curves crossing the monoiodine vacancy. These experimental results are consistent with the previous theoretical calculations by the Tkatchenko and Scheffler van der Waals correction methods, where the calculated bandgap values of pristine monolayer BiI3 and monoiodine vacancy structure are coincident with each other [36]. The ability to retain the electronic properties of pristine form in the presence of point defect indicates that BiI3 is a monoiodine vacancy-tolerant semiconductor.…”

Stability, Electronic Structure, and Dehydrogenation Properties of Pristine and Doped 2D MgH2 by the First Principles Study

“…In this work, three different Mg sites are considered as possible positions for substitution doping. Meanwhile, defects are inevitable in synthesis or processing and can usually affect their properties [29][30][31][32][33]. The most common types of defect are vacancy defects, so we also considered the vacancies of Mg (Mg 8 H 18 ) for comparison to the doped systems.…”

First principles study of optoelectronic and photocatalytic performance of novel transition metal dipnictide XP2 (X = Ti, Zr, Hf) monolayers

“…4 Single layer transition metal dichalcogenides have tremendous applications like optoelectronics, spintronics, valleytronics, photovoltaic devices, gas sensing, and catalysis due to their suitable band gap, good mechanical properties and absorption coefficients. [5][6][7][8] The developed nano-and mesostructures, phosphides and phosphates have shown good exibility and electrical conductivity 9 in comparison with oxides and polymers, and are ideal for storing electrochemical energy based on faradaic redox reactions. 10 Ranking 10 th in the abundance in the earth crust, phosphorus is considered very effective for hydrogen evolution 11 and reports have shown that P played main role in photo catalysts.…”