High-Quality Local Pseudopotentials for Metals.

A major obstacle hindering the application of orbital-free density functional theory (OF-DFT) to all metals is the lack of accurate local pseudopotentials (LPSs), especially for transition metals. In this work, we developed high-quality LPSs for all simple and transition metals by fitting the atomic eigenvalues and orbital norms beyond the cutoff radii. Due to the lack of nonlocality in LPSs, it is very challenging to simultaneously fit the semicore and outermost valence orbitals of transition metals. We overcame this issue by excluding the semicore orbitals from the LPS optimizations. This allows us to achieve excellent fittings of the outermost valence orbitals, which are responsible for chemical bonding. The norm-conserving condition is then satisfied, leading to high-quality LPSs. To construct LPSs for magnetic systems, we introduce an additional metric: the atomic spin-polarization energy. By including this metric in the fitting, the LPSs reasonably reproduced many properties of magnetic metals and alloys. The high-quality LPSs developed in this work bring us one step closer to large-scale, reliable OF-DFT simulations of all metals and their alloys.

Low-Temperature PECVD Growth of Germanium for Mode-Locking of Er-Doped Fiber Laser.

A low-temperature plasma-enhanced chemical vapor deposition grown germanium (Ge) thin-film is employed as a nonlinear saturable absorber (SA). This Ge SA can passively mode-lock the erbium-doped fiber laser (EDFL) for soliton generation at a central wavelength of 1600 nm. The lift-off and transfer of the Ge film synthesized upon the SiO2/Si substrate are performed by buffered oxide etching and direct imprinting. The Ge film with a thickness of 200 nm exhibits its Raman peak at 297 cm-1, which both the nanocrystalline and polycrystalline Ge phases contribute to. In addition, the Ge thin-film is somewhat oxidized but still provides two primary crystal phases at the (111) and (311) orientations with corresponding diffraction ring radii of 0.317 and 0.173 nm, respectively. The nanocrystalline structure at (111) orientation with a corresponding d-spacing of 0.319 nm is also observed. The linear and nonlinear transmittances of the Ge thin-film are measured to show its self-amplitude modulation coefficient of 0.016. This is better than nano-scale charcoal and carbon-black SA particles for initiating the mode-locking at the first stage. After the Ge-based saturable absorber into the L-band EDFL system without using any polarized components, the narrowest pulsewidth and broadest linewidth of the soliton pulse are determined as 654.4 fs and 4.2 nm, respectively, with a corresponding time-bandwidth product of 0.32 under high pumping conditions.

Efficient Embedded Cluster Density Approximation Calculations with an Orbital-Free Treatment of Environments.

The computational cost of the Kohn-Sham density functional theory (KS-DFT), employing advanced orbital-based exchange-correlation (XC) functionals, increases quickly for large systems. To tackle this problem, we recently developed a local correlation method in the framework of KS-DFT: the embedded cluster density approximation (ECDA). The aim of ECDA is to obtain accurate electronic structures in an entire system. With ECDA, for each atom in a system, we define a cluster to enclose that atom, with the rest atoms treated as the environment. The system's electron density is then partitioned among the cluster and the environment. The cluster's XC energy density is then calculated based on its electron density using an advanced orbital-based XC functional. The system's XC energy is obtained by patching all clusters' XC energy densities in an atom-by-atom manner. In our previous formulation of ECDA, environments were treated by KS-DFT, which makes the following two tasks computationally expensive for large systems. The first task is to partition the system's electron density among a cluster and its environment. The second task is to solve the environments' Sternheimer equations for calculating the system's XC potential. In this work, we remove these two computational bottlenecks by treating the environments with the orbital-free (OF) DFT. The new method is called ECDA-envOF. The performance of ECDA-envOF is examined in two systems: ester and Cl-tetracene, for which the exact exchange (EXX) is used as the advanced XC functional. We show that ECDA-envOF gives results that are very close to the previous formulation in which the environments were treated by KS-DFT. Therefore, ECDA-envOF can be used for future large-scale simulations. Another focus of this work is to examine ECDA-envOF's performance on systems having different bond types. With ECDA-envOF, we calculate the energy curves for stretching/compressing some covalent, metallic, and ionic systems. ECDA-envOF's predictions agree well with the benchmarks by using reasonably large clusters. These examples demonstrate that ECDA-envOF is nearly a black-box local correlation method for investigating heterogeneous materials in which different bond types exist.

Thiazol-2-thiolate-Bridged Binuclear Platinum(II) Complexes with High Photoluminescence Quantum Efficiencies of up to Near Unity.

Binuclear platinum(II) complexes with strong Pt-Pt interactions are an interesting class of luminescent materials, of which photophysical properties could be controlled via multiple ways through organic ligands and Pt-Pt distance. While a number of binuclear platinum(II) complexes have been developed with tunable emissions, achieving high photoluminescence quantum efficiency (PLQE) remains challenging and of great interest. Here we report the synthesis and characterization of a series of binuclear 2,4-difluorophenylpyridine platinum(II) complexes bridged by thiazol-2-thiolate ligands with different bulkiness. The three complexes were found to have short Pt-Pt distances ranging from 2.916 to 2.945 Å. The strong Pt-Pt interactions lead to pronounced metal-metal-to-ligand charge transfer (MMLCT) absorptions between 450 and 500 nm, and strong 3MMLCT emissions in the orange/red region. The PLQEs of the new complexes are in the ranges of 2-31% in solution and 26-100% in solid state. These complexes also exhibit excellent stability in halogenated solvents.

Realizing multi-functional all-optical data processing on nanoscale SiC waveguides.

All-optical logics are realized on nanoscale SiC waveguides with add-drop micro-ring functionality, including the TE/TM polarized data decoding, the dual-port Kerr switching and gating beyond 12 Gbit/s. With employing the C-C bond enriched SiC thin film upon thermal oxide, the nonlinear refractive index of up to 2.44 × 10-12 cm2/W enables the asymmetric waveguide with polarization distinguishable transmission, which provides a polarization-selectivity to discreminate the TE/TM polarized data decoding with an nearly 9-dB extinction ratio. The TE/TM polarized decoding performance is comparable with a state-of-the-art fiberized in-line polarizer. The complementary transmission in the bus waveguide port facilitates the dual-port Kerr switching for data format conversion/inversion in both add/drop channels. Owing to the TE/TM polarization discriminated throughput, the asymmetric add-drop waveguide micro-ring also permits all-optical AND logic gating functions, where the ON-state outputs only if the pump bit is set at ON state and the probe bit with matched polarization. These results reveal the multi-functionality of the nanoscale SiC add-drop micro-ring waveguide for future photonic logics on chip.

Red/green/blue LD mixed white-light communication at 6500K with divergent diffuser optimization.

Enabling laser white-lighting at a correlated color temperature (CCT) of 6500K with the use of only red/green/blue (RGB) tri-color laser diodes (LDs) is demonstrated, which can further perform wavelength division multiplexing (WDM) communication with a high-spectral-usage 16 QAM-OFDM data stream at 11.2 Gbps over 0.5 m. The sampling rate of encoded data is optimized to avoid the aliasing effect and to effectively amplify the signal with high on/off extinction and modulation depth. Proper oversampling can decrease the peak-to-average power ratio (PAPR) of the OFDM data and filter out unwanted noise. There are also six different diffusers used to diverge the white-light mixed by the RGB LD beam. By analyzing the color-casting transmittance, surface roughness, CCT uniformity, divergent angle of the diffuser, and the data transmission capacity, the frosted glass (FG2.8) diffuser with high transmittance diverges the white light with the divergent angle of ± 20° and supports the highest data rate of 14 Gbps over 0.5 m. To fit the day-light CCT, the blue LD power at an optimized bias current is further attenuated with a 0.6-optical density filter for reducing CCT from 100000K to 6500K; however, such an adjustment also degrades the SNR ratio to sacrifice the achievable data rate of the blue LD. The polycarbonate (PC1.5) diffuser with proper surface roughness diverged white-light exhibits the best CCT uniformity and a divergent angle of ± 30° but supports a data rate of only 6.4 Gbps over 0.5 m. The poly (methyl methacrylate) PMMA1.5 diffuser scatters the white light with the largest angle of ± 40°; however, the data rate also decreases to 4.8 Gbps over 0.5 m.

Blue Laser Diode Based Free-space Optical Data Transmission elevated to 18 Gbps over 16 m.

Up to 18-Gbps direct encoding of blue laser diode (BLD) is demonstrated for free-space data transmission. By reshaping the orthogonal frequency multiplexed (16-QAM OFDM) stream with sidelobe filtering, the raw data rate expedites from 17.2 to 18.4 Gbps. Employing an ultrafast p-i-n photodiode with smaller active area diameter and lower noise equivalent power significantly enlarges the data rate by 1.6 Gbps or upgrades the signal-to-noise ratio (SNR) by 0.2 dB. Replacing the 80-mW BLD with the 120-mW one essentially increases the received SNR by 0.4 dB under enhanced modulation throughput. Reinforcing the beam collimation and collection by increasing the numerical aperture with a plano-convex hyper-hemispherical lens further improves the SNR by 0.6 dB. After optimization, the 16-QAM OFDM data with and without sidelobe filtering are respectively delivered at raw data rates of 16.4 and 18 Gbps with spectral-density usage efficiency as high as 4 bit/s/Hz over 16 m in free space, wherein the BLD carried QAM-OFDM data stream remains its capacity after reformation with sidelobe filtering as the superior inter-carrier-interference immunity reinforces.

Violet Laser Diode Enables Lighting Communication.

Violet laser diode (VLD) based white-light source with high color rendering index (CRI) for lighting communication is implemented by covering with Y3Al5O12:Ce3+ (YAG:Ce) or Lu3Al5O12:Ce3+/CaAlSiN3:Eu2+ (LuAG:Ce/CASN:Eu) phosphorous diffuser plates. After passing the beam of VLD biased at 70 mA (~2I th ) through the YAG:Ce phosphorous diffuser, a daylight with a correlated color temperature (CCT) of 5068 K and a CRI of 65 is acquired to provide a forward error correction (FEC) certified data rate of 4.4 Gbit/s. By using the VLD biased at 122 mA (~3.5I th ) to excite the LuAG:Ce/CASN:Eu phosphorous diffuser with 0.85-mm thickness, a warm white-light source with a CCT of 2700 K and a CRI of 87.9 is obtained at a cost of decreasing transmission capacity to 2.4 Gbit/s. Thinning the phosphor thickness to 0.75 mm effectively reduces the required bias current by 32 mA to achieve the same CCT for the delivered white light, which offers an enlarged CRI of 89.1 and an increased data rate of 4.4 Gbit/s. Further enlarging the bias current to 105 mA remains the white-light transmission capacity at 4.4 Gbit/s but reveals an increased CCT of 3023 K and an upgraded CRI of 91.5.

Comparison of single-/few-/multi-mode 850 nm VCSELs for optical OFDM transmission.

For high-speed optical OFDM transmission applications, a comprehensive comparison of the homemade multi-/few-/single-transverse mode (MM/FM/SM) vertical cavity surface emitting laser (VCSEL) chips is performed. With microwave probe, the direct encoding of pre-leveled 16-QAM OFDM data and transmission over 100-m-long OM4 multi-mode-fiber (MMF) are demonstrated for intra-datacenter applications. The MM VCSEL chip with the largest emission aperture of 11 µm reveals the highest differential quantum efficiency which provides the highest optical power of 8.67 mW but exhibits the lowest encodable bandwidth of 21 GHz. In contrast, the SM VCSEL chip fabricated with the smallest emission aperture of only 3 µm provides the highest 3-dB encoding bandwidth up to 23 GHz at a cost of slight heat accumulation. After optimization, with the trade-off set between the receiving signal-to-noise ratio (SNR) and bandwidth, the FM VCSEL chip guarantees the highest optical OFDM transmission bit rate of 96 Gbit/s under back-to-back case with its strongest throughput. Among three VCSEL chips, the SM VCSEL chip with nearly modal-dispersion free feature is treated as the best candidate for carrying the pre-leveled 16-QAM OFDM data over 100-m OM4-MMF with same material structure but exhibits different oxide-layer confined gain cross-sections with one another at 80-Gbit/s with the smallest receiving power penalty of 1.77 dB.

Efficient Heat Dissipation of Uncooled 400-Gbps (16×25-Gbps) Optical Transceiver Employing Multimode VCSEL and PD Arrays.

An effective heat dissipation of uncooled 400-Gbps (16×25-Gbps) form-factor pluggable (CDFP) optical transceiver module employing chip-on-board multimode 25-Gbps vertical-surface-emitting-laser (VCSEL) and 25-Gbps photodiode (PD) arrays mounted on a brass metal core embedded within a printed circuit board (PCB) is proposed and demonstrated. This new scheme of the hollow PCB filling with thermally-dissipated brass metal core was simulated and used for high temperature and long term stability operation of the proposed 400-Gbps CDFP transceiver. During one-hour testing, a red-shift of central wavelength by 0.4-nm corresponding temperature increment of 6.7 °C was observed with the brass core assisted cooler module. Such a temperature change was significantly lower than that of 28.3 °C for the optical transceiver driven with conventional circuit board. After 100-m distance transmission over a multimode fiber (OM4), the 400-Gbps CDFP transceiver exhibited dispersion penalty of 2.6-dB, power budget of ≧ 3-dB, link loss of ≦ 0.63-dB, mask margin of 20%, and bit error rate (BER) of <10-12 with maintained stability more than one hour. The developed 400-Gbps CDFP transceiver module employing low-power consumption VCSEL and PD arrays, effective coupling lens arrays, and well thermal-dissipation brass metal core is suitable for use in the low-cost and high-performance data center applications.

Blue Laser Diode Enables Underwater Communication at 12.4 Gbps.

To enable high-speed underwater wireless optical communication (UWOC) in tap-water and seawater environments over long distances, a 450-nm blue GaN laser diode (LD) directly modulated by pre-leveled 16-quadrature amplitude modulation (QAM) orthogonal frequency division multiplexing (OFDM) data was employed to implement its maximal transmission capacity of up to 10 Gbps. The proposed UWOC in tap water provided a maximal allowable communication bit rate increase from 5.2 to 12.4 Gbps with the corresponding underwater transmission distance significantly reduced from 10.2 to 1.7 m, exhibiting a bit rate/distance decaying slope of -0.847 Gbps/m. When conducting the same type of UWOC in seawater, light scattering induced by impurities attenuated the blue laser power, thereby degrading the transmission with a slightly higher decay ratio of 0.941 Gbps/m. The blue LD based UWOC enables a 16-QAM OFDM bit rate of up to 7.2 Gbps for transmission in seawater more than 6.8 m.

Tricolor R/G/B Laser Diode Based Eye-Safe White Lighting Communication Beyond 8 Gbit/s.

White light generation by mixing red, green, and blue laser diodes (RGB LDs) was demonstrated with Commission International de l'Eclairage coordinates of (0.2928, 0.2981), a correlated color temperature of 8382 K, and a color rendering index of 54.4 to provide a maximal illuminance of 7540 lux. All the white lights generated using RGB LDs were set within the risk group-1 criterion to avoid the blue-light hazard to human eyes. In addition, the RGB-LD mixed white light was diffused using a frosted glass to avoid optical aberration and to improve the performance of the lighting source. In addition, visible light communication (VLC) by using RGB-LD mixed white-light carriers and a point-to-point scheme over 1 m was performed in the directly modulated 16-QAM OFDM data format. In back-to-back transmission, the maximal allowable data rate at 10.8, 10.4, and 8 Gbps was determined for R, G, and B LDs, respectively. Moreover, the RGB-LD mixed white light-based indoor wavelength-division multiplexing (WDM)-VLC system yielded a total allowable transmission data rate of 8.8 Gbps over 0.5 m in free space. Such a high-speed RGB-LD mixed WDM-VLC system without any channel interference can be used to simultaneously provide data transmission and white lighting in an indoor environment.

Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials.

The key element in Kohn-Sham (KS) density functional theory is the exchange-correlation (XC) potential. We recently proposed the exchange-correlation potential patching (XCPP) method with the aim of directly constructing high-level XC potential in a large system by patching the locally computed, high-level XC potentials throughout the system. In this work, we investigate the patching of the exact exchange (EXX) and the random phase approximation (RPA) correlation potentials. A major challenge of XCPP is that a cluster's XC potential, obtained by solving the optimized effective potential equation, is only determined up to an unknown constant. Without fully determining the clusters' XC potentials, the patched system's XC potential is "uneven" in the real space and may cause non-physical results. Here, we developed a simple method to determine this unknown constant. The performance of XCPP-RPA is investigated on three one-dimensional systems: H20, H10Li8, and the stretching of the H19-H bond. We investigated two definitions of EXX: (i) the definition based on the adiabatic connection and fluctuation dissipation theorem (ACFDT) and (ii) the Hartree-Fock (HF) definition. With ACFDT-type EXX, effective error cancellations were observed between the patched EXX and the patched RPA correlation potentials. Such error cancellations were absent for the HF-type EXX, which was attributed to the fact that for systems with fractional occupation numbers, the integral of the HF-type EXX hole is not -1. The KS spectra and band gaps from XCPP agree reasonably well with the benchmarks as we make the clusters large.

Dual-mode laser diode carrier with orthogonal polarization and single-mode modulation for remote-node heterodyne MMW-RoF.

A remote-node heterodyne millimeter-wave radio-over-fiber (MMW-RoF) link was proposed by a dual-mode optical carrier with orthogonal polarizations and single-wavelength modulation, which effectively suppresses the chromatic dispersion and four-wave mixing. For optical wireline transmission, the bit error rate (BER) of a 25-km single-mode fiber (SMF) transmitted baseband 24-Gbit/s 64-QAM OFDM can be improved to 5.9×10-4 with an error vector magnitude (EVM) of 7.1%. Moreover, the beat 35-GHz MMW carrier with a 32-dB carrier-to-noise ratio was generated for wireless transmission. The BER and EVM of passband 8-Gbit/s 16-QAM OFDM at 35-GHz MMW carrier were 3.4×10-3 and 17.1%, respectively, after 25-km SMF and 1.6-m free-space transmissions.

Remote beating of parallel or orthogonally polarized dual-wavelength optical carriers for 5G millimeter-wave radio-over-fiber link.

A novel millimeter-wave radio over fiber (MMW-RoF) link at carrier frequency of 35-GHz is proposed with the use of remotely beating MMW generation from reference master and injected slave colorless laser diode (LD) carriers at orthogonally polarized dual-wavelength injection-locking. The slave colorless LD supports lasing one of the dual-wavelength master modes with orthogonal polarizations, which facilitates the single-mode direct modulation of the quadrature amplitude modulation (QAM) orthogonal frequency division multiplexing (OFDM) data. Such an injected single-carrier encoding and coupled dual-carrier transmission with orthogonal polarization effectively suppresses the cross-heterodyne mode-beating intensity noise, the nonlinear modulation (NLM) and four-wave mixing (FWM) sidemodes during injection locking and fiber transmission. In 25-km single-mode fiber (SMF) based wireline system, the dual-carrier under single-mode encoding provides baseband 24-Gbit/s 64-QAM OFDM transmission with an error vector magnitude (EVM) of 8.8%, a bit error rate (BER) of 3.7 × 10-3, a power penalty of <1.5 dB. After remotely self-beating for wireless transmission, the beat MMW carrier at 35 GHz can deliver the passband 16-QAM OFDM at 4 Gbit/s to show corresponding EVM and BER of 15.5% and 1.4 × 10-3, respectively, after 25-km SMF and 1.6-m free-space transmission.

60-GHz Millimeter-wave Over Fiber with Directly Modulated Dual-mode Laser Diode.

A directly modulated dual-mode laser diode (DMLD) with third-order intermodulation distortion (IMD3) suppression is proposed for a 60-GHz millimeter-wave over fiber (MMWoF) architecture, enabling new fiber-wireless communication access to cover 4-km single-mode-fiber (SMF) and 3-m wireless 16-QAM OFDM transmissions. By dual-mode injection-locking, the throughput degradation of the DMLD is mitigated with saturation effect to reduce its threshold, IMD3 power and relative intensity noise to 7.7 mA, -85 dBm and -110.4 dBc/Hz, respectively, providing huge spurious-free dynamic range of 85.8 dB/Hz(2/3). This operation suppresses the noise floor of the DMLD carried QPSK-OFDM spectrum by 5 dB. The optical receiving power is optimized to restrict the power fading effect for improving the bit error rate to 1.9 × 10(-3 )and the receiving power penalty to 1.1 dB. Such DMLD based hybrid architecture for 60-GHz MMW fiber-wireless access can directly cover the current optical and wireless networks for next-generation indoor and short-reach mobile communications.

Catalytically solid-phase self-organization of nanoporous SnS with optical depolarizability.

The catalytic solid-phase synthesis of self-organized nanoporous tin sulfide (SnS) with enhanced absorption, manipulative transmittance and depolarization features is demonstrated. Using an ultralow radio-frequency (RF) sputtering power, the variation of the orientation angle between the anodized aluminum oxide (AAO) membrane and the axis of the sputtered ion beam detunes the catalytically synthesized SnS from nanorod to nanoporous morphology, along the sidewall of the AAO membrane. The ultraslow catalytic sputtering synthesis on the AAO at the RF plasma power of 20 W and the orientation angle of 0° regulates the porosity and integrality of nanoporous SnS, with average pore diameter of 80-150 nm. When transferring from planar to nanoporous structure, the phase composition changes from SnS to SnS2-Sn2S3, and the optical bandgap shrinks from 1.43 to 1.16 eV, due to the preferred crystalline orientation, which also contributes to an ultralow reflectance of <1% at 200-500 nm when both the transmittance and the surface scattering remain at their maxima. The absorption coefficient is enhanced by nearly one order of magnitude with its minimum of >5 × 10(4) cm(-1) at the wavelength between 200 and 700 nm, due to the red-shifting of the absorption spectrum to at least 100 nm. The catalytically self-organized nanoporous SnS causes strong haze and beam divergence of 20°-30° by depolarized nonlinear scattering at the surface, which favors the solar energy conversion with reduced surface reflection and enhanced photon scattering under preserved transmittance.

Growing GaN LEDs on amorphous SiC buffer with variable C/Si compositions.

The epitaxy of high-power gallium nitride (GaN) light-emitting diode (LED) on amorphous silicon carbide (a-SixC(1-x)) buffer is demonstrated. The a-SixC(1-x) buffers with different nonstoichiometric C/Si composition ratios are synthesized on SiO2/Si substrate by using a low-temperature plasma enhanced chemical vapor deposition. The GaN LEDs on different SixC(1-x) buffers exhibit different EL and C-V characteristics because of the extended strain induced interfacial defects. The EL power decays when increasing the Si content of SixC(1-x) buffer. The C-rich SixC(1-x) favors the GaN epitaxy and enables the strain relaxation to suppress the probability of Auger recombination. When the SixC(1-x) buffer changes from Si-rich to C-rich condition, the EL peak wavelengh shifts from 446 nm to 450 nm. Moreover, the uniform distribution contour of EL intensity spreads between the anode and the cathode because the traping density of the interfacial defect gradually reduces. In comparison with the GaN LED grown on Si-rich SixC(1-x) buffer, the device deposited on C-rich SixC(1-x) buffer shows a lower turn-on voltage, a higher output power, an external quantum efficiency, and an efficiency droop of 2.48 V, 106 mW, 42.3%, and 7%, respectively.

Phosphorous Diffuser Diverged Blue Laser Diode for Indoor Lighting and Communication.

An advanced light-fidelity (Li-Fi) system based on the blue Gallium nitride (GaN) laser diode (LD) with a compact white-light phosphorous diffuser is demonstrated for fusing the indoor white-lighting and visible light communication (VLC). The phosphorous diffuser adhered blue GaN LD broadens luminescent spectrum and diverges beam spot to provide ample functionality including the completeness of Li-Fi feature and the quality of white-lighting. The phosphorous diffuser diverged white-light spot covers a radiant angle up to 120(o) with CIE coordinates of (0.34, 0.37). On the other hand, the degradation on throughput frequency response of the blue LD is mainly attributed to the self-feedback caused by the reflection from the phosphor-air interface. It represents the current state-of-the-art performance on carrying 5.2-Gbit/s orthogonal frequency-division multiplexed 16-quadrature-amplitude modulation (16-QAM OFDM) data with a bit error rate (BER) of 3.1 × 10(-3) over a 60-cm free-space link. This work aims to explore the plausibility of the phosphorous diffuser diverged blue GaN LD for future hybrid white-lighting and VLC systems.