arXiv subjects

Sriram Krishnamoorthy

Publications and source records attributed to Sriram Krishnamoorthy.

At least 73 records · Page 4Linked to original sources

arXiv2019

Green's Function Coupled Cluster Simulation of the Near-valence Ionizations of DNA-fragments

Accurate description of the ionization process in DNA is crucial to the understanding of the DNA damage under exposure to ionizing radiation, and the exploration of the potential application of DNA strands in nano-electronics. In this work, by employing our recently developed Green's function coupled-cluster (GFCC) library on supercomputing facilities, we have studied the spectral functions of several guanine$-$cytosine (G$-$C) base pair structures ([G$-$C]$_n$, $n=1-3$) for the first time in a relatively broad near-valence regime ([-25.0,-5.0] eV) in the coupled-cluster with singles and doubles (CCSD) level. Our focus is to give a preliminary many-body coupled-cluster understanding and guideline of the vertical ionization energy (VIE), spectral profile, and ionization feature changes of these systems as the system size expands in this near-valence regime. The results show that, as the system size expands, even though the lowest VIEs keep decreasing, the changes of spectral function profile and the relative peak positions get unexpectedly smaller. Further analysis of the ionized states associated with the most intensive peak in the spectral functions reveals non-negligible $|2h,1p\rangle$'s in the ionized wave functions of the considered G$-$C base pair systems. The leading $|2h,1p\rangle$'s associated with the main ionizations from the cytosine part of the G$-$C base pairs feature a transition from the intra-base-pair cytosine $π\rightarrowπ^\ast$ excitation to the inter-base-pair electron excitation as the size of G$-$C base pairs expands, which also indicates the minimum quantum region in the many-body calculations of DNA systems.

physics.chem-ph↗

arXiv2019

MOVPE-grown Si-doped \b{eta}-(Al0.26Ga0.74)2O3 thin films and heterostructures

We report on n-type degenerate doping in MOVPE grown \b{eta}-(Al0.26Ga0.74)2O3 epitaxial thin films and modulation doping in \b{eta}-(Al0.26Ga0.74)2O3/\b{eta}-Ga2O3 heterostructure. Alloy composition is confirmed using HRXRD measurements. Carrier concentration in the thin films is proportional to the silane molar flow. Room temperature hall measurements showed a high carrier concentration of 6x1018-7.3x1019 cm-3 with a corresponding electron mobility of 53-27 cm2/V.s in uniformly-doped \b{eta}-(Al0.26Ga0.74)2O3 layers. Modulation doping is used to realize a total electron sheet charge of 2.3x1012 cm-2 in a \b{eta}-(Al0.26Ga0.74)2O3/\b{eta}-Ga2O3 heterostructure using a uniformly-doped \b{eta}-(Al0.26Ga0.74)2O3 barrier layer and a thin spacer layer.

cond-mat.mtrl-sci↗

arXiv2019

Mechanism of Si doping in Plasma Assisted MBE Growth of \b{eta}-Ga2O3

We report on the origin of high Si flux observed during the use of Si as a doping source in plasma assisted MBE growth of \b{eta}-Ga2O3. We show on the basis of secondary ion mass spectroscopy (SIMS) analysis that Si flux is not limited by the vapor pressure of Si but by the formation of volatile SiO. The low sublimation energy of SiO leads to weak dependence of the SiO flux of Si cell temperature and a strong dependence on the background oxygen pressure. Extended exposure to activated oxygen results in reduction of SiO flux due to the formation of SiO2 on the Si surface. The work reported provides key understanding for incorporating Si into future oxide-based semiconductor heterostructure and device MBE growth.

physics.app-ph↗

arXiv2019

Performance Models for Data Transfers: A Case Study with Molecular Chemistry Kernels

With increasing complexity of hardwares, systems with different memory nodes are ubiquitous in High Performance Computing (HPC). It is paramount to develop strategies to overlap the data transfers between memory nodes with computations in order to exploit the full potential of these systems. In this article, we consider the problem of deciding the order of data transfers between two memory nodes for a set of independent tasks with the objective to minimize the makespan. We prove that with limited memory capacity, obtaining the optimal order of data transfers is a NP-complete problem. We propose several heuristics for this problem and provide details about their favorable situations. We present an analysis of our heuristics on traces, obtained by running 2 molecular chemistry kernels, namely, Hartree-Fock (HF) and Coupled Cluster Single Double (CCSD) on 10 nodes of an HPC system. Our results show that some of our heuristics achieve significant overlap for moderate memory capacities and are very close to the lower bound of makespan.

cs.PF↗

arXiv2019

Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers

Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure problems to optimized quantum gate sequences executed on physical hardware, without requiring specialized quantum computing knowledge. To this end, we present a quantum chemistry library, under the open-source MIT license, that implements and enables straightforward use of state-of-art quantum simulation algorithms. The library is implemented in Q#, a language designed to express quantum algorithms at scale, and interfaces with NWChem, a leading electronic structure package. We define a standardized schema for this interface, Broombridge, that describes second-quantized Hamiltonians, along with metadata required for effective quantum simulation, such as trial wavefunction ansatzes. This schema is generated for arbitrary molecules by NWChem, conveniently accessible, for instance, through Docker containers and a recently developed web interface EMSL Arrows. We illustrate use of the library with various examples, including ground- and excited-state calculations for LiH, H$_{10}$, and C$_{20}$ with an active-space simplification, and automatically obtain resource estimates for classically intractable examples.

quant-ph↗

arXiv2019

Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms

In this paper we outline the extension of recently introduced the sub-system embedding sub-algebras coupled cluster (SES-CC) formalism to the unitary CC formalism. In analogy to the standard single-reference SES-CC formalism, its unitary CC extension allows one to include the dynamical (outside the active space) correlation effects in an SES induced complete active space (CAS) effective Hamiltonian. In contrast to the standard single-reference SES-CC theory, the unitary CC approach results in a Hermitian form of the effective Hamiltonian. Additionally, for the double unitary CC formalis (DUCC) the corresponding CAS eigenvalue problem provides a rigorous separation of external cluster amplitudes that describe dynamical correlation effects - used to define the effective Hamiltonian - from those corresponding to the internal (inside the active space) excitations that define the components of eigenvectors associated with the energy of the entire system. The proposed formalism can be viewed as an efficient way of downfolding many-electron Hamiltonian to the low-energy model represented by a particular choice of CAS. In principle, this technique can be extended to any type of complete active space representing an arbitrary energy window of a quantum system. The Hermitian character of low-dimensional effective Hamiltonians makes them an ideal target for several types of full configuration interaction (FCI) type eigensolvers. As an example, we also discuss the algebraic form of the perturbative expansions of the effective DUCC Hamiltonians corresponding to composite unitary CC theories and discuss possible algorithms for hybrid classical and quantum computing.

quant-ph↗

arXiv2018

MBE grown Self-Powered \b{eta}-Ga2O3 MSM Deep-UV Photodetector

We demonstrate self-powered \b{eta}-Ga2O3 deep-UV metal-semiconductor-metal (MSM) photodetectors (PD) with 0.5% external quantum efficiency (EQE) at zero bias. 150 nm thick (-201)-oriented epitaxial \b{eta}-Ga2O3-films were grown on c-plane sapphire using plasma-assisted MBE. Ni/Au and Ti/Au metal stacks were deposited as contacts to achieve asymmetric Schottky barrier heights in interdigitated finger architecture for realizing self-powered photodetectors. Current-voltage characteristics (photo and dark), time-dependent photocurrent and spectral response were studied and compared with conventional symmetric MSM PD with Ni/Au as the Schottky metal contact, fabricated on the same sample. The asymmetric, self-powered devices exhibited solar-blind nature and low dark current < 10 nA at 15 V with high photo-to-dark current ratio of ~ 103. The dark and photocurrents were asymmetric with respect to the applied bias and the responsivity in the forward bias was characterized by gain. The detectors (asymmetric-MSM) were found to exhibit a responsivity of 1.4 mA/W at 255 nm under zero-bias condition (corresponding to an EQE ~ 0.5 %), with a UV-to-Visible rejection ratio ~ 102 and ~105 at 0 V and 5 V respectively.

physics.app-ph↗

arXiv2017

Modulation-doped beta-(Al0.2Ga0.8)2O3/Ga2O3 Field-Effect Transistor

Modulation-doped heterostructures are a key enabler for realizing high mobility and better scaling properties for high performance transistors. We report the realization of modulation-doped two-dimensional electron gas (2DEG) at beta(Al0.2Ga0.8)2O3/ Ga2O3 heterojunction using silicon delta doping. The formation of a 2DEG was confirmed using capacitance voltage measurements. A modulation-doped 2DEG channel was used to realize a modulation-doped field-effect transistor. The demonstration of modulation doping in the beta-(Al0.2Ga0.8)2O3/ Ga2O3 material system could enable heterojunction devices for high performance electronics.

cond-mat.mes-hall↗

arXiv2017

Report of the HPC Correctness Summit, Jan 25--26, 2017, Washington, DC

Maintaining leadership in HPC requires the ability to support simulations at large scales and fidelity. In this study, we detail one of the most significant productivity challenges in achieving this goal, namely the increasing proclivity to bugs, especially in the face of growing hardware and software heterogeneity and sheer system scale. We identify key areas where timely new research must be proactively begun to address these challenges, and create new correctness tools that must ideally play a significant role even while ramping up toward exacale. We close with the proposal for a two-day workshop in which the problems identified in this report can be more broadly discussed, and specific plans to launch these new research thrusts identified.

cs.DC↗

arXiv2017

Reflective Metal/Semiconductor Tunnel Junctions for Hole Injection in AlGaN UV LEDs

In this work, we investigate the use of nanoscale polarization engineering to achieve efficient hole injection from metals to ultra-wide band gap AlGaN, and we show that UV-reflective aluminum (Al) layers can be used for hole injection into p-AlGaN. The dependence of tunneling on the work function of the metal was investigated, and it was found that highly reflective Al metal layers can enable efficient hole injection into p-AlGaN, despite the relatively low work function of Al. Efficient tunneling hole injection was confirmed by light emission at 326 nm with on-wafer peak external quantum efficiency and wall-plug efficiency of 2.65% and 1.55%, respectively. A high power density of 83.7 W/cm2 was measured at 1200 kA/cm2. The metal/semiconductor tunnel junction structure demonstrated here could provide significant advantages for efficient and manufacturable device topologies for high power UV emitters.

physics.app-ph↗

arXiv2017

Tunnel-injected sub-260 nm ultraviolet light emitting diodes

We report on tunnel-injected deep ultraviolet light emitting diodes (UV LEDs) configured with a polarization engineered Al0.75Ga0.25N/ In0.2Ga0.8N tunnel junction structure. Tunnel-injected UV LED structure enables n-type contacts for both bottom and top contact layers. However, achieving Ohmic contact to wide bandgap n-AlGaN layers is challenging and typically requires high temperature contact metal annealing. In this work, we adopted a compositionally graded top contact layer for non-alloyed metal contact, and obtained a low contact resistance of Rc=4.8x10-5 Ohm cm2 on n-Al0.75Ga0.25N. We also observed a significant reduction in the forward operation voltage from 30.9 V to 19.2 V at 1 kA/cm2 by increasing the Mg doping concentration from 6.2x1018 cm-3 to 1.5x1019 cm-3. Non-equilibrium hole injection into wide bandgap Al0.75Ga0.25N with Eg>5.2 eV was confirmed by light emission at 257 nm. This work demonstrates the feasibility of tunneling hole injection into deep UV LEDs, and provides a novel structural design towards high power deep-UV emitters.

cond-mat.mtrl-sci↗

arXiv2017

Delta-doped Beta- Gallium Oxide Field Effect Transistor

We report silicon delta doping in Gallium Oxide (\b{eta}-Ga2O3) grown by plasma assisted molecular beam epitaxy using a shutter pulsing technique. We describe growth procedures that can be used to realize high Si incorporation in an oxidizing oxygen plasma environment. Delta doping was used to realize thin (12 nm) low-resistance layers with sheet resistance of 320 Ohm/square (mobility of 83 cm^2/Vs, integrated sheet charge of 2.4x10^14 cm^-2). A single delta-doped sheet of carriers was employed as a channel to realize a field effect transistor with current ID,MAX =292 mA/mm and transconductance gM = 27 mS/mm.

cond-mat.mes-hall↗

arXiv2017

High Responsivity in Molecular Beam Epitaxy (MBE) grown \b{eta}-Ga2O3 Metal Semiconductor Metal (MSM) Solar Blind Deep-UV Photodetector

In this report, we demonstrate high spectral responsivity (SR) in MBE grown epitaxial \b{eta}-Ga2O3-based solar blind MSM photodetectors (PD). (-2 0 1)-oriented \b{eta}-Ga2O3 thin film was grown by plasma-assisted MBE on c-plane sapphire substrates. MSM devices fabricated with Ni/Au contacts in an interdigitated geometry were found to exhibit peak SR > 1.5 A/W at 236-240 nm at a bias of 4 V with a UV to visible rejection ratio > 105. The devices exhibited very low dark current < 10 nA at 20 V and showed no persistent photoconductivity (PPC) as evident from the sharp transients with a photo-to-dark current ratio > 103. These results represent the state-of-art performance for MBE-grown \b{eta}-Ga2O3 MSM solar blind detector.

cond-mat.mes-hall↗

arXiv2016

Molecular Beam Epitaxy of 2D-layered Gallium Selenide on GaN substrates

Large area epitaxy of two-dimensional (2D) layered materials with high material quality is a crucial step in realizing novel device applications based on 2D materials. In this work, we report high-quality, crystalline, large-area gallium selenide (GaSe) films grown on bulk substrates such as c-plane sapphire and gallium nitride (GaN) using a valved cracker source for Se. (002)-oriented GaSe with random in-plane orientation of domains was grown on sapphire and GaN substrates at a substrate temperature of 350-450 C with complete surface coverage and smooth surface morphology. Higher growth temperature (575 C) resulted in the formation of single-crystalline ε-GaSe triangular domains with six-fold symmetry confirmed by in-situ reflection high electron energy diffraction (RHEED) and off-axis x-ray diffraction (XRD). A two-step growth method involving high temperature nucleation of single crystalline domains and low temperature growth to enhance coalescence was adopted to obtain continuous (002)-oriented GaSe with an epitaxial relationship with the substrate. While six-fold symmetry was maintained in the two step growth, β-GaSe phase was observed in addition to the dominant ε-GaSe in cross-sectional scanning transmission electron microscopy images. This work demonstrates the potential of growing high quality 2D-layered materials using molecular beam epitaxy and can be extended to the growth of other transition metal chalcogenides.

cond-mat.mtrl-sci↗

arXiv2016

Design and Demonstration of Ultra Wide Bandgap AlGaN Tunnel Junctions

Ultra violet light emitting diodes (UV LEDs) face critical limitations in both the injection efficiency and light extraction efficiency due to the resistive and absorbing p-type contact layers. In this work, we investigate the design and application of polarization engineered tunnel junctions for ultra-wide bandgap AlGaN (Al mole fraction higher than 50%) materials towards highly efficient UV LEDs. We demonstrate that polarization-induced 3D charge is beneficial in reducing tunneling barriers especially for high composition AlGaN tunnel junctions. The design of graded tunnel junction structures could lead to low tunneling resistance below 10-3 Ohm cm2 and low voltage consumption below 1 V (at 1 kA/cm2) for high composition AlGaN tunnel junctions. Experimental demonstration of 292 nm emission was achieved through non-equilibrium hole injection into wide bandgap materials with bandgap energy larger than 4.7 eV, and detailed modeling of tunnel junctions shows that they can be engineered to have low resistance, and can enable efficient emitters in the UV-C wavelength range.

cond-mat.mtrl-sci↗

arXiv2016

AlGaN Channel Field Effect Transistors with Graded Heterostructure Ohmic Contacts

We report on ultra-wide bandgap (UWBG) Al0.75Ga0.25N channel metal-insulator-semiconductor field-effect transistors (MISFET) with heterostructure engineered low-resistance ohmic contacts. The low intrinsic electron affinity of AlN (0.6 eV) leads to large Schottky barriers at metal-AlGaN interface, resulting in highly resistive ohmic contacts. In this work, we use reverse compositional graded n++ AlGaN contact layer to achieve upward electron affinity grading, leading to a low specific contact resistance of 1.9x10-6 ohm.cm2 to n-Al0.75Ga0.25N channels (bandgap ~ 5.3 eV) with non-alloyed contacts. We also demonstrate UWBG Al0.75Ga0.25N channel MISFET device operation employing compositional graded n++ ohmic contact layer and 20 nm atomic layer deposited Al2O3 as the gate-dielectric.

cond-mat.mes-hall↗

arXiv2016

Design of P-Type Cladding Layers for Tunnel-Injected UVA Light Emitting Diodes

We discuss the engineering of p-AlGaN cladding layers for achieving efficient tunnel-injected III-Nitride ultraviolet light emitting diodes (UV LEDs) in the UV-A spectral range. We show that capacitance-voltage measurements can be used to estimate the compensation and doping in p-AlGaN layers located between the multi-quantum well region and the tunnel junction layer. By increasing the p-type doping concentration to overcome the background compensation, on-wafer external quantum efficiency and wall-plug efficiency of 3.37% and 1.62% were achieved for tunnel-injected UV LEDs emitting at 325 nm. We also show that interband tunneling hole injection can be used to realize UV LEDs without any acceptor doping. The work discussed here provides new understanding of hole doping and transport in AlGaN-based UV LEDs, and demonstrates the excellent performance of tunnel-injected LEDs for the UV-A wavelength range.

cond-mat.mes-hall↗

arXiv2016

PRESAGE: Protecting Structured Address Generation against Soft Errors

Modern computer scaling trends in pursuit of larger component counts and power efficiency have, unfortunately, lead to less reliable hardware and consequently soft errors escaping into application data ("silent data corruptions"). Techniques to enhance system resilience hinge on the availability of efficient error detectors that have high detection rates, low false positive rates, and lower computational overhead. Unfortunately, efficient detectors to detect faults during address generation (to index large arrays) have not been widely researched. We present a novel lightweight compiler-driven technique called PRESAGE for detecting bit-flips affecting structured address computations. A key insight underlying PRESAGE is that any address computation scheme that flows an already incurred error is better than a scheme that corrupts one particular array access but otherwise (falsely) appears to compute perfectly. Enabling the flow of errors allows one to situate detectors at loop exit points, and helps turn silent corruptions into easily detectable error situations. Our experiments using PolyBench benchmark suite indicate that PRESAGE-based error detectors have a high error-detection rate while incurring low overheads.

cs.SE↗