Transparent conducting materials (TCMs) are required in many applications from solar cells to transparent electronics. Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials. Recently, high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery. In this review, we discuss how this approach has been applied for identifying TCMs. We provide a brief overview of the different materials properties of importance for TCMs (e.g., dopability, effective mass, and transparency) and present the ab initio techniques available to assess them. We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing. Finally, we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.

We demonstrate through first principles computations how the metal–oxygen–metal angle directly drives the hole effective mass (thus the carrier mobility) in p-type s-orbital-based oxides.

Transparent conducting oxides (TCOs) are essential to many technologies. These materials are doped (n-or p-type) oxides with a large enough band gap (ideally >3 eV) to ensure transparency. However, the high carrier concentration present in TCOs lead additionally to the possibility for optical transitions from the occupied conduction bands to higher states for n-type materials and from lower states to the unoccupied valence bands for p-type TCOs. The "second gap" formed by these transitions might limit transparency and a large second gap has been sometimes proposed as a design criteria for high performance TCOs. Here, we study the influence of this second gap on optical absorption using ab initio computations for several well-known n-and p-type TCOs. Our work demonstrates that most known n-type TCOs do not suffer from second gap absorption in the visible even at very high carrier concentrations. On the contrary, p-type oxides show lowering of their optical transmission for high carrier concentrations due to second gap effects. We link this dissimilarity to the different chemistries involved in n-versus typical p-type TCOs. Quantitatively, we show that second gap effects lead to only moderate loss of transmission (even in p-type TCOs) and suggest that a wide second gap, while beneficial, should not be considered as a needed criteria for a working TCO.

The unique crystal structure of BaBiTe 3 containing Te···Te resonant bonds and its narrow band gap motivated the systematic study of the thermoelectric transport properties of BaBiTe 3-x Se x (x = 0, 0.05 and 0.1) presented here. This study gives insight in the chemical bonding and thermoelectric transport properties of BaBiTe 3 . The study shows that the presence of Te···Te resonant bonds in BaBiTe 3 is best described as a linear combination of interdigitating (Te 1-) 2 side groups and infinite Te n chains. Rietveld X-ray structure refinements and extrinsic defect 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 (~0.2 at 617 K), for which no such contribution was found. The increase in the band offset between the CBM and bands higher in the conduction band with respect to the selenium content is one possible explanation for the absence of multiband effects in the thermoelectric transport properties of BaBiTe 2.9 Se 0.1.