Organic-inorganic hybrid halide perovskites are widely used in optoelectronic devices such as solar cells and light emitting devices. Pursuing solutions to a key problem of instability in most used MAPbI3,...

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All-inorganic perovskites (such as CsPbI3) are emerging as new candidates for photovoltaic applications. Unfortunately, this class of materials present two important weaknesses in their way to commercialization: poor stability and...

This work explores the possibility of increasing the photovoltaic efficiency of InP semiconductors through a hyperdoping process with transition metals (TM = Ti, V, Cr, Mn). To this end, we investigated the crystal structure, electronic band and optical absorption features of TM-hyperdoped InP (TM@InP), with the formula TMxIn1-xP (x = 0.03), by using accurate ab initio electronic structure calculations. The analysis of the electronic structure shows that TM 3d-orbitals induce new states in the host semiconductor bandgap, leading to improved absorption features that cover the whole range of the sunlight spectrum. The best results are obtained for Cr@InP, which is an excellent candidate as an in-gap band (IGB) absorber material. As a result, the sunlight absorption of the material is considerably improved through new sub-bandgap transitions across the IGB. Our results provide a systematic and overall perspective about the effects of transition metal hyperdoping into the exploitation of new semiconductors as potential key materials for photovoltaic applications.

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Ab initio prediction of the variation of properties in the configurational space of solid solutions is computationally very demanding. We present an approach to accelerate these predictions via a combination...

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