Wide bandgap hybrid halide perovskites based on bromine and chlorine halide anions have emerged as potential candidates for various optoelectronic devices. However, these materials are relatively less explored than the iodine-based perovskites for microscopic details. We present experiment and first-principles calculations to understand the structural, optical, and electronic structure of wide bandgap CH3NH3Pb(Br1-xClx)3 (x = 0, 0.33, 0.66, and 1) 3D hybrid perovskite materials. We substituted Br(-) with Cl(-) to tune the bandgap from 2.4 eV (green emissive) to 3.2 eV (blue (UV) emissive) of these materials. We correlate our experimental results with first-principles theory and provide an insight into important parameters like lattice constants, electronic structure, excitonic binding energy (EX), dielectric constant, and reduced effective mass (μr) of charge carriers in these perovskite semiconductors. Electronic structure calculations reveal that electronic properties are mainly governed by Pb 6p and halide p orbitals. Our estimates of EX within a hydrogen model suggest that an increase in EX by increasing the Cl(-) (chlorine) concentration is mainly due to a decrease in the dielectric constant with x and almost constant value of μr close to the range of 0.07me.
A detailed study of the variation of the thermoelectric figure of merit of
Si–Ge alloys with alloy composition, temperature and carrier density is
the subject matter of this paper. Such a study is of particular interest
at higher temperatures when minority carrier effects (MCEs) start to
play a significant role in degrading the performance, thereby setting an
upper limit of high temperature application. Alloys rich in silicon content
are of greater interest and attention for the obvious reason that silicon,
due to its large energy gap, is important in pushing the MCE to higher
temperatures. The purpose of the present paper is to examine in depth all
those processes that tend to degrade the material performance.
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