研究领域

Environmental & Geochemistry/Inorganic & Materials Chemistry/Physical Chemistry

Simulation of Semiconductor Properties: Ourresearch in this area involves an intimate contact with experimental thrusts in various areas of semiconductor science ranging from the synthesis process to the characterization of a broad range of physical and chemical properties. The quantitative simulation of chemical vapor deposition (CVD) processes used to grow new semiconductor systems requires a highly quantitative treatment of gas-gas and gas-solid interactions. As new gas phase sources emerge they often drive synthesis/growth conditions into unconventional regimes, making the insight from simulations invaluable. We use first principles quantum chemistry methods to study the vibrational, optical and chemical properties of new molecular precursor molecules, while theoretical solid state techniques are used to study the thermoelastic and dielectric behavior of bulk and thin-film semiconductors. We also carry out large scale quantum molecular dynamics simulations to study precursor decomposition and/or deposition, hydrogen desorption clustering reactions as well as solid state phenomena such as elemental diffusion. Current research focus areas include: (i) predictive simulation of the Raman and IR spectra of metastable random semiconductor alloys, (ii) epitaxial stabilization of semiconductor heterostructures, (iii) simulation-based prediction of new wide-band gap boron based alloys and interfaces. Carbon Sequestration: Fossil fuels currently provide 85% of the world’s energy needs, with the majority coming from coal, due to its low cost, wide availability, and high energy content. CO 2 mineral sequestration - the conversion of stationary-source CO 2 emissions into mineral carbonates - has recently emerged as one of the most promising greenhouse gas mitigation options, providing permanent CO 2 disposal, rather than storage. Magnesium-bearing feedstock minerals (serpentine or olivine) are specially processed and allowed to react with CO 2 under controlled conditions to produce a mineral carbonate (MgCO– 3) which is both environmentally benign and stable on a geological time scale. Current research focus areas include: (1) predictive first-principles simulations of complex reaction processes among the gaseous, liquid and solid reactants and products, (2) in situ synchrotron studies of CO 2 mineralization using a novel high- pressure hydrothermal micro-reactor cell, (3) large scale classical molecular dynamics simulations of non-ideal, high-concentration supercritical aqueous solutions. Other research interests also include: (1) simulation-based prediction of novel materials, (2) theory and simulation of low-temperature surface phenomena such physisorption, wetting transitions and quantum reflection, and (3) nanoscience and nanotechnology education ( http://joxer.eas.asu.edu/NUE).

近期论文

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"Rational Design of Monocrystalline (InP)yGe5-2y/Ge/Si(100) Semiconductors: Synthesis and Optical Properties," P.E. Sims, A.V.G. Chizmeshya, L. Jiang, R.T. Beeler, C.D. Poweleit, J. Gallagher, D.J. Smith, J. Menendez and J. Kouvetakis, Journal of the American Chemical Society 135 12388 (2013) "New Strategies for Ge-on-Si Materials and Devices using Non-conventional Hydride Chemistries: the Tetragermane Case," C. Xu, R.T. Beeler, L. Jiang, G.J. Grzybowski, A.V.G. Chizmeshya, J. Menendez and J. Kouvetakis, Semiconductor Science and Technology 128 105001 (2013) "Band Gap-engineered Group-IV Optoelectronic Semiconductors, Photodiodes and Prototype Photovoltaic Devices," R.T. Beeler, J. Gallagher, C. Xu, L. Jiang, C. Senaratne, D.J. Smith, J. Menendez, A.V.G. Chizmeshya and J. Kouvetakis, ECS Journal of Solid State Science and Technology 2 Q172 (2013) "Nanoscale Assembly of Silicon-like [Al(As1-xNx)]ySi5-2y Alloys: Fundamental Theoretical and Experimental Studies of Structural and Optical Properties," L. Jiang, P.E. Sims, G.J. Grzybowski, R.T. Beeler, A.V.G. Chizmeshya, D.J. Smith, J. Kouvetakis and J. Menendez, Physical Review B 88 045208 (2013) "Fundamental Experimental and Theoretical Aspects of High-order Ge-hydride Chemistry for Versatile Low-temperature Ge-based Materials Fabrication," G.J. Grzybowski, A.V.G. Chizmeshya, C. Senaratne, J. Menendez and J. Kouvetakis, Journal of Materials Chemistry C 1 5223 (2013) "Monocrystalline Al(As1-xNx)Si3 and Al(P1-xNx)ySi5-2y Alloys with Diamond-like Structures: New Chemical Approaches to Semiconductors Lattice Matched to Si," J. Kouvetakis, Andrew V.G. Chizmeshya, Andrew Liying Jiang, Tylan Watkins, Gordon Grzybowski, Richard T. Beeler, Christian Poweleit, Jose Menendez, Chemistry of Materials 24 3219 (2012) "Synthesis and Properties of Monocrystalline Al(As1-xPx)Si3 Alloys on Si(100)," G. Grzybowski, T. Watkins, R.T. Beeler, L. Jiang, D.J. Smith, A.V.G. Chizmeshya, J. Kouvetakis, J. Menendez, Chemistry of Materials 24 2347 (2012) "Ultra-Low-Temperature Epitaxy of Ge-based Semiconductors and Optoelectronic Structures on Si(100): Introducing Higher Order Germanes (Ge3H8, Ge4H10)," Gordon Grzybowski, Liying Jiang, Richard T. Beeler, T. Watkins, A.V.G. Chizmeshya, Chi Xu, J. Menendez, J. Kouvetakis, Chemistry of Materials 24 1619 (2012) "(Si)5-2y(AlP)y alloys assembled on Si(100) from Al-P-Si3 building units," T. Watkins, L. Jiang, C. Xu, A.V.G. Chizmeshya, D.J. Smith, J. Menendez and J. Kouvetakis,, Applied Physics Letters 100 022101 (2012) "Synthesis and Materials Properties of Sn/P-Doped Ge on Si(100): Photoluminescence and Prototype Devices," Richard T. Beeler, Gordon Grzybowski, Radek Roucka, Liying Jiang, Jay Mathews, David J. Smith, Jose Menendez, Andrew V.G. Chizmeshya, John Kouvetakis, Chemistry of Materials 23 4480 (2011) "Nonlinear structure-composition relationships in the Ge1-ySny/Si(100) (y < 0.15) system," R. Beeler, R. Roucka, A.V.G. Chizmeshya, J. Kouvetakis, J. Menendez, Physical Review B: Condensed Matter and Materials Physics 84 035204 (2011) "Nanosynthesis routes to new tetrahedral crystalline solids: Silicon-like Si3AlP," T. Watkins, A. V.G Chizmeshya, L. Jiang, D. J. Smith, R. Beeler, G. Grzybowski, C. Poweleit, J. Menendez and J. Kouvetakis, Journal of the American Chemical Society 133 16212 (2011) "Designer hydride routes to Si-Ge/(Gd,Er)2O3/Si(111) semiconductor-on-insulator heterostructures," Tylan Watkins, Liying Jiang, D.J. Smith, A.V.G. Chizmeshya, J. Menendez and J. Kouvetakis , Semiconductor Science and Technology 26 125005 (2011) "A novel predictive model for formation enthalpies of Si and Ge hydrides with propane- and butane-like structures," C. Weng, J. Kouvetakis and A.V.G. Chizmeshya, Journal of Computational Chemistry 32 835 (2011) "Si-Ge-based Oxynitrides: From Molecules to Solids," C. Weng, J. Kouvetakis and A.V.G. Chizmeshya, Chemistry of Materials 22 3884 (2010) "Practical Materials Chemistry Approaches for Tuning Optical and Structural Properties of Group IV Semiconductors and Prototype Photonic Devices," J. Kouvetakis, J. Mathews, R. Roucka, A. V. G. Chizmeshya, J. Tolle, and J. Menendez, IEEE Photonics Journal 2 924 (2010) "Synthesis and optical properties of amorphous Si3N4-xPx dielectrics and complementary insights from ab initio structural simulations," C. Weng, J. Kouvetakis, and A.V.G. Chizmeshya, V.R. D'Costa, J.B. Tice, AVG Chizmeshya, J. Menendez and J. Kouvetakis, Chemistry of Materials 22 5296 (2010) "Synthesis, Stability Range, and Fundamental Properties of Si-Ge-Sn Semiconductors Grown Directly on Si(100) and Ge(100) Platforms," J.Q. Xie, A.V.G. Chizmeshya, J. Tolle, V.R. D'Costa, J. Menendez and J. Kouvetakis, Chemistry of Materials 22 3779 (2010) "Practical routes to (SiH3)3P: Applications in group IV semiconductor activation and in group III-V molecular synthesis," J.B. Tice, A.V.G. Chizmeshya, J. Tolle, V.R. D'Costa, J. Menendez and J. Kouvetakis, Dalton Transactions 39 4551 (2010) "Comparative study of InGaAs integration on bulk Ge and virtual Ge/Si(100) substrates for low-cost photovoltaic applications," R. Beeler, J. Matthews, C. Weng, J. Tolle, R. Roucka, A.V.G. Chizmeshya, J. Reid, S. Bagchi, J. Menendez and J. Kouvetakis, Solar Energy Materials & Solar Cells 94 2362 (2010) "Practical strategies for tuning optical, structural and thermal Properties in Group IV ternary semiconductors," A.V.G. Chizmeshya and J. Kouvetakis, ECS Transactions 33 717 (2010) "Thermal expansivity of Ge1-xSnx alloys," R. Roucka, J. Kouvetakis, A.V.G. Chizmeshya and J. Menendez, Physical Review B 81 245214 (2010) "Direct Integration of Active Ge1-x(Si4Sn)x Semiconductors on Si(100)," J. Xie, J. Tolle, V.R. D'Costa, A.V.G. Chizmeshya, J. Menendez and J. Kouvetakis, Applied Physics Letters 95 181909 (2009) "Practical B and P doping via SixSnyGe1-x-y-zMz quaternaries lattice matched to Ge: structural, electrical and strain behavior," Y.-Y. Fan, J. Tolle, V.R. D'Costa, J. Menendez, A.V.G. Chizmeshya and J. Kouvetakis, Applied Physics Letters 95 081113 (2009) "Integration of Zn-Cd-Te-Se Semiconductors on Si Platforms via Structurally Designed Cubic Templates Based on Group IV Elements," J. Tolle, R. Roucka, B. Forrest, A.V.G. Chizmeshya, J. Kouvetakis, J.R. D'Costa, D. Christian, M. Groenert, T. Takemoto and J. Menendez, Chemistry of Materials 21 3143 (2009) "Ether-like Si-Ge hydrides for Applications in Synthesis of Nanostructured Semiconductors and Dielectrics," Jesse B. Tice, Change Weng, John Tolle, Vijay R. D'Costa, Rachna Singh, Jose Menendez, John Kouvetakis and Andrew V.G. Chizmeshya, Dalton Transactions 34 6773 (2009) "Synthesis and Fundamental Properties of Stable Ph3SnSiH3 and Ph3SnGeH3 Hydrides: Model Compounds for the Design of Si-Ge-Sn Photonic Alloys," J.B. Tice, A.V.G. Chizmeshya, T.L. Groy and J. Kouvetakis, Inorganic Chemistry 48 6314 (2009) "Molecular Approaches to p- and n- doping of Ge1-ySny Semiconductors: Structural, Electrical and Transport Properties," Junqi Xie, J. Tolle, V.R. D'Costa, C. Weng, Andrew V.G. Chizmeshya, J. Menendez and J. Kouvetakis, Solid-State Electronics 53 816 (2009) "Structural and optical properties of ZrB2 and HfxZr1-xB2 films grown by vicinal surface epitaxy on Si(111) substrates," R. Roucka, Y.-J. An, A.V.G. Chizmeshya, V.R. D'Costa, J. Tolle, J. Menendez, J. Kouvetakis , Solid-State Electronics 52 1687-1690 (2008) "Molecular-Based Synthetic Approach to New Group IV Materials for High-Efficiency, Low-Cost Solar Cells and Si-Based Optoelectronics," Y.-Y. Fang, J. Xie, J. Tolle, R. Roucka, V.R. D'Costa, A.V.G. Chizmeshya, J. Menendez, and J. Kouvetakis , Journal of the American Chemical Society 130 16095-16102 (2008) "Synthesis and Fundamental Studies of Chlorinated Si-Ge Hydride Macromolecules for Strain Engineering and Selective-Area Epitaxial Applications ," J.B. Tice, Y.-Y. Fang, J. Tolle, A.V.G. Chizmeshya, and J. Kouvetakis , Chemistry of Materials 20 4374-4385 (2008) "Thermoelastic and Optical Properties of Thick Boride Templates on Silicon for Nitride Integration Applications ," R. Roucka, V.R. D'Costa, Y.-J. An, M. Canonico, J. Kouvetakis, J. Menendez, and A.V.G. Chizmeshya , Chemistry of Materials 20 1431-1442 (2008) "Structural, Electronic and Energetic properties of SiC[111]/ZrB2[0001] Heterojunctions: A first principles DFT study," P.-L. Liu, J. Kouvetakis, and A. V. G. Chizmeshya., Physical Review B 77 35326 (2008) "New classes of Si-based photonic materials and device architectures via designer molecular routes," J. Kouvetakis and A.V.G. Chizmeshya, Journal of Materials Chemistry 77 1649-1655 (2007) "Chemical routes to Ge/Si(100) structures for low temperature Si-based semiconductor applications," M.A. Wistey, Y.-Y. Fang, J. Tolle, A.V.G. Chizmeshya, and J. Kouvetakis, Applied Physics Letters 90 82108 (2007) "Carbon Sequestration via Aqueous Olivine Mineral Carbonation: Role of Passivating Layer Formation," H. Bearat, M.J. McKelvy, A.V.G. Chizmeshya, D. Gormley, R. Nunez, R.W. Carpenter, K. Squires, and G.H. Wolf, Environmental Science & Technology 40 4802-4808 (2006) "First Principles Studies of GaN(0001) Heteroexpitaxy on ZrB2(0001)," P.-L. Liu, A.V.G. Chizmeshya, J. Kouvetakis and I.S.T. Tsong, Phys. Rev. B 72 245335 (2005) "Surface and Interface Studies of GaN Epitaxy on Si(111) via ZrB2 Buffer Layers," Z.T. Wang, Y. Yamada-Takamura, Y. Fujikawa, T. Sakurai, Q.K. Xue, J. Tolle, P.-L. Liu, A.V.G. Chizmeshya, J. Kouvetakis and I.S.T. Tsong, Phys. Rev. Lett 95 266105 (2005) "Externally controlled pressure and temperature microreactor for in situ x-ray diffraction, visual and spectroscopic reaction investigations under supercritical and subcritical conditions," J. Diefenbacher, M.J. McKelvy, A.V.G. Chizmeshya and G.H. Wolf, Review of Scientific Instruments 76 15103 (2005) "In-situ Observation of CO2 Sequestration Reactions using a Novel Microreaction System," G. H. Wolf, A.V.G. Chizmeshya, J.R Diefenbacher and M.J. McKelvy, Environmental Science and Technology 38 932 (2004)