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Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to  ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts. 

The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW +BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ∼500 atoms in the unit cell. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. In addition, the dataset includes the density functional theory (DFT) single-molecule and crystal features used in Liu et al. [npj Computational Materials, 8, 70 (2022)]. We envision the dataset being used to (i) identify correlations between DFT and GW +BSE quantities, (ii) discover materials with desired electronic/ optical properties in the dataset itself, and (iii) train machine-learned models to help in materials discovery efforts. We provide examples to illustrate these three use cases. 

The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW +BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW +BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ∼500 atoms in the unit cell. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. In addition, the dataset includes the density functional theory (DFT) single-molecule and crystal features used in Liu et al. [npj Computational Materials, 8, 70 (2022)]. We envision the dataset being used to (i) identify correlations between DFT and GW +BSE quantities, (ii) discover materials with desired electronic/ optical properties in the dataset itself, and (iii) train machine-learned models to help in materials discovery efforts. We provide examples to illustrate these three use cases. 

Hexagonal semiconductors such as 4H SiC have important high-frequency, high-power, and high-temperature applications. The applications require accurate knowledge of both ordinary and extraordinary relative permittivities, ε and ε||, perpendicular and parallel, respectively, to the c axis of these semiconductors. However, due to challenges for suitable test setups and precision high-frequency measurements, little reliable data exists for these semiconductors especially at millimeter-wave frequencies. Recently, we reported ε|| of 4H SiC from 110 to 170 GHz. This paper expands on the previous report to include both ε and ε|| of the same material from 55 to 330 GHz, as well as their temperature and humidity dependence enabled by improving the measurement precision to two decimal points. For example, at room temperature, real ε and ε|| are constant at 9.77 ± 0.01 and 10.20 ± 0.05, respectively. By contrast, the ordinary loss tangent increases linearly with the frequency f in the form of (4.9 ± 0.1)  10−16 f. The loss tangent, less than 1  10−4 over most millimeter-wave frequencies, is significantly lower than that of sapphire, our previous low-loss standard. Finally, both ε and ε|| have weak temperature coefficients on the order of 10−4 /°C. The knowledge reported here is especially critical to millimeter-wave applications of 4H SiC, not only for solid-state devices and circuits, but also as windows for high-power vacuum electronics. 

This paper demonstrates the monolithic integration of a substrate-integrated waveguide bandpass filter (BPF) and a low-noise amplifier (LNA) at F-band, fabricated in a 70-nm GaN-on-SiC technology. The three-stage LNA alone achieves a state-of-the-art average noise figure of 3.6 dB over 87–115 GHz. The LNA + BPF exhibits a peak gain of 13.6 dB over a 3 dB bandwidth of 17 GHz from 104 to 121 GHz. The average noise figure is 4.9 dB over 87–115 GHz. The OP1 dB and saturated output power are 17.6dBm and >20 dBm, respectively. 

In this paper, an inverted scanning microwave microscope (iSMM) is used to characterize the channel of a gateless GaN/AlN high-electron-mobility transistor (HEMT). Unlike conventional SMM, iSMM allows for 2-port measurements. Unlike conventional iSMM, the present iSMM probe is connected to Port 1 of a vector network analyzer with the HEMT drain and source remain on Port 2. Under different DC biases VGS (applied through the iSMM probe) and VDS (kept constant at 1 V), changes in both reflection coefficient S11 and transmission coefficient S21 are monitored as the iSMM probe scans along the width of the channel, revealing significant nonuniformity. Additionally, changes in S11 and S21 are significant when VGS ≥ −4 V, but insignificant when VGS = −8 V, consistent with the measured threshold voltage at −6 V for a gated HEMT. These results confirm that iSMM can be used to locally modulate the channel conduction of a HEMT while monitoring its RF response, before the actual gate is added. In turn, the nonuniformity measured by the iSMM can be used to diagnose and improve HEMT materials and processes. 

In organic light-emitting diodes (OLEDs), only 25% of electrically generated excitons are in a singlet state, S1, and the remaining 75% are in a triplet state, T1. In thermally activated delayed fluorescence (TADF) chromophores the transition from the nonradiative T1 state to the radiative S1 state can be thermally activated, which improves the efficiency of OLEDs. Chromophores with inverted energy ordering of S1 and T1 states, S1 < T1, are superior to TADF chromophores, thanks to the absence of an energy barrier for the transition from T1 to S1. We benchmark the performance of time-dependent density functional theory using different exchange-correlation functionals and find that scaled long-range corrected double-hybrid functionals correctly predict the inverted singlet–triplet gaps of N-substituted phenalene derivatives. We then show that the inverted energy ordering of S1 and T1 is an intrinsic property of graphitic carbon nitride flakes. A design strategy of new chromophores with inverted singlet–triplet gaps is proposed. The color of emitted light can be fine-tuned through flake size and amine substitution on flake vertices.