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The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, first-principles density-functional theory calculations using the full-potential linearized augmented plane wave ͑FLAPW͒ method within the local-density approximation ͑LDA͒ and with the generalized gradient approximation ͑GGA͒ have been performed. We investigate the bulk electronic and physical properties of a series of early transition metal mononitrides, namely, those formed with 3d metals ͑ScN, TiN, VN͒, 4d metals ͑YN, ZrN, NbN͒, and 5d metals ͑LaN, HfN, TaN͒ in the rocksalt structure. In particular, lattice constants, bulk moduli, heats of formation, and cohesive energies as well as bulk band structures and densities of states are reported, and trends discussed. We find that the GGA yields 1%-2% larger lattice constants, 10%-20% smaller bulk moduli, and 10%-30% lower heats of formation compared to the LDA. The GGA slightly overestimates lattice constants, but leads overall to an improved agreement with experiment compared to the LDA, for which the values are too small. These materials are metallic with the exception of ScN, YN, and LaN, which appear to be semimetals within the LDA ͑and GGA͒, but are in fact semiconductors with indirect band gaps of 1.58, 0.85, and 0.75 eV, respectively, as revealed by calculations performed using the screened-exchange LDA approach. These last, relatively unexplored, refractory III-V nitrides may therefore have potential use in device applications; in particular, ScN is well lattice matched to GaN, a wide-band-gap semiconductor that is of great current interest in relation to optoelectronic devices, and high temperature and high power electronic applications.

We report on improvements to the energy conversion efficiency of wide bandgap (Eg > 1.2 eV) solar cells on the basis of CuIn1−xGaxSe2. Historically, attaining high efficiency (>16%) from these types of compound semiconductor thin films has been difficult. Nevertheless, by using (a) the alkaline‐containing high‐temperature EtaMax glass substrates from Schott AG, (b) elevated substrate temperatures of 600–650 °C, and (c) high vacuum evaporation from elemental sources following National Renewable Energy Laboratory's three‐stage process, we have been able to improve the performance of wider bandgap solar cells with 1.2 < Eg < 1.45 eV. The current density–voltage (J–V) data we present includes efficiencies >18% for absorber bandgaps of ~1.30 eV and efficiencies of ~16% for bandgaps up to ~1.45 eV. In comparing J–V parameters in similar materials, we establish gains in the open‐circuit voltage and, to a lesser degree, the fill factor value, as the reason for the improved performance. The higher voltages seen in these wide gap materials grown at high substrate temperatures are due to reduced recombination. We establish the existence of random and discrete grains within the CIGS absorbers that yield limited or no generation/collection of minority carriers. We also show that interfacial recombination is the main mechanism limiting additional enhancements to open‐circuit voltage and therefore performance. Solar cell results, absorber materials characterization, and experimental details and discussion are presented. Copyright © 2012 John Wiley & Sons, Ltd.

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