As the scale of transistors and capacitors in electronics is reduced to less than a few nanometers, leakage currents pose a serious problem to the device's reliability. To overcome this dilemma, high-κ materials that exhibit a larger permittivity and band gap are introduced as gate dielectrics to enhance both the capacitance and block leakage simultaneously. Currently, HfO 2 is widely used as a high-κ dielectric; however, a higher-κ material remains desired for further enhancement. To find new high-κ materials, we conduct a high-throughput ab initio calculation for band gap and permittivity. The accurate and efficient calculation is enabled by newly developed automation codes that fully automate a series of delicate methods in a highly optimized manner. We can, thus, calculate 41800 structures of binary and ternary oxides from the Inorganic Crystal Structure Database and obtain a total property map. We confirm that the inverse correlation relationship between the band gap and permittivity is roughly valid for most oxides. However, new candidate materials exhibit interesting properties, such as large permittivity, despite their large band gaps. Analyzing these materials, we discuss the origin of large κ values and suggest design rules to find new high-κ materials that have not yet been discovered.

The catalytic activity for the hydrogen evolution reaction (HER) at the anion vacancy of 40 2D transition-metal dichalcogenides (TMDs) is investigated using the hydrogen adsorption free energy (Δ G) as the activity descriptor. While vacancy-free basal planes are mostly inactive, anion vacancy makes the hydrogen bonding stronger than clean basal planes, promoting the HER performance of many TMDs. We find that ZrSe and ZrTe have similar Δ G as Pt, the best HER catalyst, at low vacancy density. Δ G depends significantly on the vacancy density, which could be exploited as a tuning parameter. At proper vacancy densities, MoS, MoSe, MoTe, ReSe, ReTe, WSe, IrTe, and HfTe are expected to show the optimal HER activity. The detailed analysis of electronic structure and the multiple linear regression results identifies the vacancy formation energy and band-edge positions as key parameters correlating with Δ G at anion vacancy of TMDs.

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The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconductors. While several n-type transparent oxide semiconductors like InGaZnO and ZnO are available and being used in consumer electronics, there are practically no p-type oxides that are comparable to the n-type counterpart in spite of tremendous efforts to discover them. Recently, high-throughput screening with the density functional theory calculations attempted to identify candidate p-type transparent oxides, but none of suggested materials was verified experimentally, implying need for a better theoretical predictor. Here, we propose a highly reliable and computationally efficient descriptor for p-type dopability—the hydrogen impurity energy. We show that the hydrogen descriptor can distinguish well-known p-type and n-type oxides. Using the hydrogen descriptor, we screen most binary oxides and a selected pool of ternary compounds that covers Sn2+-bearing and Cu1+-bearing oxides as well as oxychalcogenides. As a result, we suggest La2O2Te and CuLiO as promising p-type oxides.

The development of green flexible micro-supercapacitors (MSCs) is one of the biggest challenges in future wearable electronics. Flexible MSCs are mainly produced from non-biodegradable synthetic polymers, resulting in massive electronic waste. Moreover, complex multi-step fabrication increases their production cost. Here, the direct fabrication of highly conductive, intrinsically flexible, and green microelectrodes from naturally fallen leaves in ambient air using femtosecond laser pulses without any additional materials is reported. Hierarchically porous graphene is patterned on different types of leaves via a facile, mask-less, scalable, and one-step laser writing. Leaves consist of biominerals, which decompose into inorganic crystals that serve as nucleation sites for the growth of 3D mesoporous few-layer graphene. The femtosecond laserinduced graphene (FsLIG) microelectrodes formed on leaves have lower sheet resistance (23.3 Ω sq −1 ) than their synthetic polymer counterparts and exhibit an outstanding areal capacitance (34.68 mF cm −2 at 5 mV s −1 ) and capacitance retention (≈99% after 50 000 charge/discharge cycles). The FsLIG MSCs on a single leaf could easily power a light-emitting diode or a table clock and could be applied in wearable electronics, smart houses, and Internet of Things.