Recent Faculty Publications

August 2018

Transistors

Polarization Modulation in Ferroelectric Organic Field-Effect Transistors

A. Laudari, A. R. Mazza, A. Daykin, S. Khanra, K. Ghosh, F. Cummings, T. Muller, P.F. Miceli, and S. Guha

July 2018

Li

A New Technique for Measuring Polycyclic Aromatic Hydrocarbon Emission in Different Environments

Xie, Yanxia; Ho, Luis C.; Li, Aigen; Shangguan, Jinyi
c1

Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis

Pluhar, Edward A.; Ullrich, Carsten A.
g1

Observation of Out-of-Plane Spin Texture in a SrTiO3 (111) Two-Dimensional Electron Gas

P. He, S. Walker, S. S.-L. Zhang, F. Y. Bruno, M.  S. Bahramy, J. M. Lee, R. Ramaswamy, K. Cai, O. Heinonen, G. Vignale, F. Baumberger, and H. Yang
dd1

Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency

H. Zhu, R.He, J. Mao, Q. Zhu, C. Li, J. Sun, W. Ren, Y. Wang, Z. Liu, Z. Tang, A. Sotnikov, Z. Wang, D. Broido, D. J. Singh, G. Chen, K. Nielsch & Z. Ren
Ising

From Ising Resonant Fluctuations to Static Uniaxial Order in Antiferromagnetic and Weakly Superconducting CeCo(In_(1−x)Hg_x)_5 (x = 0.01)

C. Stock, J. A. Rodriguez-Rivera, K. Schmalzl, F. Demmel, D. K. Singh, F. Ronning, J. D. Thompson, and E. D. Bauer

June 2018

pre

Bipolar Conduction as the Possible Origin of the Electronic Transition in Pentatellurides: Metallic vs Semiconducting Behavior

P. Shahi, D. J. Singh, J. P. Sun, L. X. Zhao et al.
DNA

Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop Templates

Xiaojun Xu and Shi-Jie Chen
Thermo

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh
iridate

Stability of the antiferromagnetic state in the electron doped iridates

Sayantika Bhowal, Jamshid Moradi Kurdestany and Sashi Satpathy
ARPES

Experimental and theoretical electronic structure and symmetry effects in ultrathin NbSe2 films

C. Xu, X. Wang, P. Chen, D. Flototto, J. Hlevyack, M. Lin, G. Bian et al
honeycomb

Scaling of nonlinear susceptibilities in an artificial permalloy honeycomb lattice

A. Dahal, Y. Chen, B. Summers, and D. K. Singh
Oligomers

Correlating Charge Transport with Structure in Deconstructed Diketopyrrolopyrrole Oligomers: A Case Study of a Monomer in Field-Effect Transistors

A. Pickett, M. Torkkeli, T. Mukhopadhyay, B. Puttaraju, A. Laudari, A. E. Lauritzen, O. Bikondoa, J. Kjelstrup-Hansen, Matti Knaapila, S. Patil, and S. Guha

May 2018

RNA

IsRNA: An Iterative Simulated Reference State Approach to Modeling Correlated Interactions in RNA Folding

Dong Zhang; Shi-Jie Chen
SPIN

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur; Singh, Deepak K.
NaOsO3

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; et al.

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Summers, Brock; Dahal, Ashutosh; Singh, Deepak K.
NaSbSe2

Thermoelectric properties of layered NaSbSe2

Aditya Putatunda, Guangzong Xing, Jifeng Sun, Yuwei Li and David J. Singh
MoC

Multiple topological electronic phases in superconductor MoC

Angus Huang, Adam D. Smith, Madison Schwinn, Qiangsheng Lu, Tay-Rong Chang, Weiwei Xie, Horng-Tay Jeng, and Guang Bian
Bilinear

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

Pan He, Steven S.-L. Zhang, Dapeng Zhu, Yang Liu, Yi Wang, Jiawei Yu, Giovanni Vignale and Hyunsoo Yang

April 2018

RNA

Hexahydrated Mg2+ Binding and Outer-Shell Dehydration on RNA Surface

Tao Yu, Shi-Jie Chen
CuI

Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles

Yuwei Li, Jifeng Sun, and David J. Singh
Peptide Nanotubes

Functionalized Self-Assembled Peptide Nanotubes with Cobalt Ferrite Nanoparticles for Applications in Organic Electronics

Soma Khanra, Md Abdullah-Al Mamun, Fabio F. Ferreira, Kartik Ghosh, and Suchismita Guha
Twisted gravitational waves

Twisted gravitational waves

Donato Bini; Carmen Chicone; Bahram Mashhoon
CLIO​

MUSE spectroscopy and deep observations of a unique compact JWST target, lensing cluster CLIO

Alex Griffiths, Christopher J Conselice, Mehmet Alpaslan, Brenda L Frye, Jose M Diego, Adi Zitrin, Haojing Yan Zhiyuan Ma, et al.

March 2018

Pt-Bi

Pt–Bi Antibonding Interaction: The Key Factor for Superconductivity in Monoclinic BaPt2Bi2

X. Gui, L. Xing, X. Wang, G. Bian, R. Jin, and W. Xie
table1

Normal gravity field in relativistic geodesy

Kopeikin, Sergei; Vlasov, Igor; Han, Wen-Biao
FeB

DFT calculation for stability and strength of iron borides

Huang, H. H.;  Fan, Xiaofeng; Yang, G. M.; Singh, David J.; Zheng, W. T.
Larmor

Spin-helix Larmor mode

Karimi, Shahrzad; Ullrich, Carsten A.; D'Amico, Irene; Perez, Florent
Dzyaloshinskii-Moriya interaction

Dzyaloshinskii-Moriya interaction in the presence of Rashba and Dresselhaus spin-orbit coupling

Mohammad M. Valizadeh; S. Satpathy
Artificial Honeycomb Lattice

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

 

Artur Glavic, Brock Summers, Ashutosh Dahal, Joseph Kline, Walter Van Herck, Alexander Sukhov, Arthur Ernst, and Deepak K. Singh
CrSb1+x

Possible superconductivity in chemically doped CrSb1+x

Ashutosh Dahal, Jagath Gunasekera, and Deepak K. Singh
Honeycomb

New Description of Evolution of Magnetic Phases in Artificial Honeycomb Lattice

B. Summers, Y. Chen, A. Dahal & D. K. Singh
Anderson

Quantum Magnetic Properties in Perovskite with Anderson Localized Artificial Spin-1/2

J. Gunasekera, A. Dahal, Y. Chen, J. A. Rodriguez-Rivera, L. W. Harriger, S. Thomas, T. W. Heitmann, V. Dugaev, A. Ernst, and D. K. Singh
CePtZn

Gapped excitation in dense Kondo lattice CePtZn

L. Harriger, S. M. Disseler, J. Gunasekera, J. Rodriguez-Rivera, J. Pixley, P. Manfrinetti, S. K. Dhar, and D. K. Singh
2D Honeycombs

Magnetic Diode Behavior at Room Temperature in 2D Honeycombs

Brock Summers, Ashutosh Dahal, and Deepak K. Singh

February 2018

artificial honeycomb lattice

Fractional electrical dimensionality in the spin solid phase of artificial honeycomb lattice

Dahal, A.; Summers, B.; Singh, D. K.
Pb5Sb8S17

Pb5Sb8S17 quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies

Sie, Sheng-Fong; Suriyawong, Nipapon; Shi, Jen-Bin; He, Xin; Zhang, Lijun; Singh, David J.; Lee, Ming-Way
Clumpy Galaxies in CANDELS. II. Physical Properties of UV-bright Clumps at 0.5 <= z < 3

Clumpy Galaxies in CANDELS. II. Physical Properties of UV-bright Clumps at 0.5 <= z < 3

Guo, Yicheng; Rafelski, Marc; Bell, Eric F.; Conselice, Christopher J. et al.
compounds targeting the farnesoid X receptor

Lessons learned from participating in D3R 2016 Grand Challenge 2: compounds targeting the farnesoid X receptor

Duan, Rui; Xu, Xianjin; Zou, Xiaoqin
Actively Star-forming Brightest Cluster Galaxies at Low Redshifts

"Red" but Not "Dead": Actively Star-forming Brightest Cluster Galaxies at Low Redshifts

Runge, James; Yan, Haojing
SnFe4Sb12

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

Fu, Yuhao; He, Xin; Zhang, Lijun; Singh, David J.
Temperature-dependent magnetism in artificial honeycomb lattice of connected elements

Temperature-dependent magnetism in artificial honeycomb lattice of connected elements

Summers, B.; Debeer-Schmitt, L.; Dahal, A.; Glavic, A.; Kampschroeder, P.; Gunasekera, J.; Singh, D. K.
Docking-based inverse virtual screening: methods, applications, and challenges

Docking-based inverse virtual screening: methods, applications, and challenges

Xianjin Xu, Marshal Huang, Xiaoqin Zou
Nanopore electric snapshots of an RNA tertiary folding pathway

Nanopore electric snapshots of an RNA tertiary folding pathway

Xinyue Zhang, Dong Zhang, Chenhan Zhao, Kai Tian, Ruicheng Shi, Xiao Du, Andrew J. Burcke, Jing Wang, Shi-Jie Chen, Li-Qun Gu
RAlGe

Magnetic and noncentrosymmetric Weyl fermion semimetals in the RAlGe family of compounds (R = rare earth)

G. Chang, B. Singh, S.-Y. Xu, G. Bian et al.
Stanene

Gapped Electronic Structure of Epitaxial Stanene on InSb(111)

C.-Z. Xu, Y.-H. Chan, P. Chen, X. Wang, D. Floetotto, J. A. Hlevyack, G. Bian, S.-K. Mo, M.-Y. Chou and T.-C. Chiang

January 2018

The Hessian Blob Algorithm: Precise Particle Detection in Atomic Force Microscopy Imagery

The Hessian Blob Algorithm: Precise Particle Detection in Atomic Force Microscopy Imagery

Brendan P. Marsh, Nagaraju Chada, Raghavendar Reddy Sanganna Gari, Krishna P. Sigdel & Gavin M. King

November 2017

Structure and evolution of semiconducting buffer graphene grown on SiC(0001)

Structure and evolution of semiconducting buffer graphene grown on SiC(0001)

M. Conrad, J. Rault, Y. Utsumi, Y. Garreau, A. Vlad, A. Coati, J.-P. Rueff, P. F. Miceli, and E. H. Conrad
Electronic fitness function for screening semiconductors as thermoelectric materials

Electronic fitness function for screening semiconductors as thermoelectric materials

G. Xing, J. Sun, X. Fan, W. Zheng and D.J. Singh
Insight on the silver catalyst distribution during silicon nanowire array formation: an X-ray reflectivity study

Insight on the silver catalyst distribution during silicon nanowire array formation: an X-ray reflectivity study

Jesse W. Kremenak, Christopher J. Arendse, Franscious R. Cummings, Yiyao Chen, Paul F. Miceli
Interstellar Silicon Depletion and the Ultraviolet Extinction

Interstellar Silicon Depletion and the Ultraviolet Extinction

Ajay Mishra, Aigen Li
On Graphene in the Interstellar Medium

On Graphene in the Interstellar Medium

X.H.Chen, Aigen Li, K. Zhang

October 2017

Predicted lowest-energy structures of (a) MgPb2O3, (b) Ca/SrPb2O3, (c) BaPb2O3, (d) MgPbO2, and (e) Ca/Sr/BaPbO2 as found by first principles crystal structure search

Predicted lowest-energy structures of (a) MgPb2O3, (b) Ca/SrPb2O3, (c) BaPb2O3, (d) MgPbO2, and (e) Ca/Sr/BaPbO2 as found by first principles crystal structure search

Y. Li, L. Zhang and D.J. Singh

September 2017

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Computational modelling of the thermoelectric properties of p-type Zintl compound CaMg2Bi2

Jifeng Sun, Jing Shuai, Zhifeng Ren, David J. Singh

August 2017

SERS active self-assembled diphenylalanine micro/nanostructures: A combined experimental and theoretical investigation

SERS active self-assembled diphenylalanine micro/nanostructures: A combined experimental and theoretical investigation

S. Kogikoski Jr., S. Khanra, W. A. Alves, and S. Guha
Properties of the antiferromagnetic selenite

Properties of the antiferromagnetic selenite MnSeO3 and its non-magnetic analogue ZnSnO3 from first principles calculations

C J Honer, M J Prosniewski, A Putatunda and David J Singh
Electrically induced charge-density waves in a two-dimensional electron liquid: Effects of negative electronic compressibility

Electrically induced charge-density waves in a two-dimensional electron liquid:
Effects of negative electronic compressibility

Erica E. Hroblak, Alessandro Principi, Hui Zhao, and Giovanni Vignale
Mott metal-insulator transition in the doped Hubbard-Holstein model

Mott metal-insulator transition in the doped Hubbard-Holstein model

Jamshid Moradi Kurdestany and S. Satpathy

July 2017

Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

Detection of Polarized Infrared Emission by Polycyclic Aromatic Hydrocarbons in the MWC 1080 Nebula

H. Zhang, C.M. Telesco, T. Hoang, Aigen Li, E. Pantin, C.M. Wright, D. Li, P. Barnes
Effective mass of quasiparticles from thermodynamics

Effective mass of quasiparticles from thermodynamics

F. G. Eich, Markus Holzmann, G. Vignale
U(1)×SU(2) gauge invariance made simple for density functional approximations

U(1)×SU(2) gauge invariance made simple for density functional approximations

S. Pittalis, G. Vignale, and F. G. Eich

June 2017

Hybrid ZnO-organic semiconductor interfaces in photodetectors: A comparison of two near-infrared donor-acceptor copolymers

Hybrid ZnO-organic semiconductor interfaces in photodetectors: A comparison of two near-infrared donor-acceptor copolymers

A. Pickett, A. Mohapatra, A. Laudari, S. Khanra, T. Ram, S. Patil, and S. Guha
The gas-to-extinction ratio and the gas distribution in the Galaxy

The gas-to-extinction ratio and the gas distribution in the Galaxy

Hui Zhu, Wenwu Tian, Aigen Li, Mengfei Zhang

May 2017

Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO2 Ultraviolet Photodetectors with Lateral Graphene Electrodes

Laser-Induced Monolithic Fabrication of Flexible ZnS/SnO2 Ultraviolet Photodetectors with Lateral Graphene Electrodes

C. Zhang, Y. Xie, H. Deng, T. Tumlin, C. Zhang, J. Su, P. Yu, and J. Lin
On the Optical-to-silicate Extinction Ratio as a Probe of the Dust Size in Active Galactic Nuclei

On the Optical-to-silicate Extinction Ratio as a Probe of the Dust Size in Active Galactic Nuclei

Z.Z. Shao, B.W. Jiang & Aigen Li
Theory of current-induced spin polarization in an electron gas

Theory of current-induced spin polarization in an electron gas

Cosimo Gorini, Amin Maleki Sheikhabadi, Ka Shen, Ilya V. Tokatly, Giovanni Vignale, and Roberto Raimondi

April 2017

The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups

The carriers of the unidentified infrared emission features: Clues from polycyclic aromatic hydrocarbons with aliphatic sidegroups

X.J. Yang, R. Glaser, Aigen Li & J.X. Zhong
Sergei Kopeikin Book

Metric Theories of Gravity: Perturbations and Conservation Laws

Petrov, Alexander, Kopeikin, Sergei, Lompay, Robert, Tekin, Bayram
On the silicate crystallinities of oxygen-rich evolved stars and their mass-loss rates

On the silicate crystallinities of oxygen-rich evolved stars and their mass-loss rates

J.M. Liu, B.W. Jiang, Aigen Li & J. Gao

March 2017

Single-Molecule Peptide–Lipid Affinity Assay Reveals Interplay between Solution Structure and Partitioning

Single-Molecule Peptide–Lipid Affinity Assay Reveals Interplay between Solution Structure and Partitioning

T.R. Matin, K.P. Sigdel, M. Utjesanovic, B.P. Marsh, F. Gallazzi, V.F. Smith, I. Kosztin, & G.M. King
The mid-infrared polarization of the Herbig Ae star WL 16: an interstellar origin?

The mid-infrared polarization of the Herbig Ae star WL 16: an interstellar origin?

H. Zhang, C.M. Telesco, E. Pantin, D. Li, C.M. Wright, N. Marinas, P. Barnes, Aigen Li, & C. Peckham
Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

X.J. Yang, Aigen Li, R. Glaser & J.X. Zhong

February 2017

Spatial Convolution for Mirror Image Suppression in Fourier Domain Optical Coherence Tomography

Spatial Convolution for Mirror Image Suppression in Fourier Domain Optical Coherence Tomography

M. Zhang, L. Ma, and P. Yu
Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

Polycyclic Aromatic Hydrocarbons in Protoplanetary Disks around Herbig Ae/Be and T Tauri Stars

JiYeon Seok & Aigen Li

January 2017

Wide Band Gap Semiconductor from a Hidden 2D Incommensurate Graphene Phase

Wide Band Gap Semiconductor from a Hidden 2D Incommensurate Graphene Phase

Matthew Conrad, Feng Wang, Meredith Nevius, Katherine Jinkins, Arlensiú Celis, Maya Narayanan Nair, Amina Taleb-Ibrahimi, Antonio Tejeda, Yves Garreau, Alina Vlad, Alessandro Coati, Paul F. Miceli, and Edward H. Conrad
Silicate Dust in Active Galactic Nuclei

Silicate Dust in Active Galactic Nuclei

Y.X. Xie, Aigen Li and L. Hao
Diffuse Interstellar Bands and the Ultraviolet Extinction Curves: The Missing Link Revisited

Diffuse Interstellar Bands and the Ultraviolet Extinction Curves: The Missing Link Revisited

F.Y. Xiang, Aigen Li & J.X. Zhong
Poisson-like height distribution of Ag nanoislands on Si(111) 7×7

Poisson-like height distribution of Ag nanoislands on Si(111) 7×7

Yiyao Chen, M. W. Gramlich, S. T. Hayden, and P. F. Miceli
Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes

Probing Nonlinear Optical Coefficients in Self-Assembled Peptide Nanotubes S. Khanra, K. Ghosh, F. Ferreira, W. Alves, F. Punzo, P. Yu, and S. Guha

December 2016

Transient particle current trough a quantum dot

Functional theories of thermoelectric phenomena

F. G. Eich, M. Di Ventra, and G Vignale