Improved Thermoelectric–Photovoltaic Performance of Ag2Se Originating from a Halogenation-Induced Wider Band Gap and Low Crystal Symmetry

Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics

(2021) Yee Hui Robin Chang et al.   ACS Applied Materials & Interfaces

Spin orbit coupling induced enhancement of thermoelectric performance of HfX2 (X = S, Se) and its Janus monolayer

(2021) Jayanta Bera et al.   JOURNAL OF ALLOYS AND COMPOUNDS

High Thermoelectric Performance of Sb2Si2Te6 Monolayers

(2021) Wenwu Shi et al.   Journal of Physical Chemistry C

Atomistic manipulation of interfacial properties in HfN2/MoTe2 van der Waals heterostructure via strain and electric field for next generation multifunctional nanodevice and energy conversion

(2021) Manish Kumar Mohanta et al.   APPLIED SURFACE SCIENCE

Thermoelectric Penta-Silicene with a High Room-Temperature Figure of Merit

(2020) Zhibin Gao et al.   ACS Applied Materials & Interfaces

Effects of oxygen variation on the improved structural stability, electronic and optical properties of ZnTeO compounds

(2020) Yee Hui Robin Chang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Tweaking the Physics of Interfaces between Monolayers of Buckled Cadmium Sulfide for a Superhigh Piezoelectricity, Excitonic Solar Cell Efficiency, and Thermoelectricity

(2020) Manish Kumar Mohanta et al.   ACS Applied Materials & Interfaces

High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band‐Extrema Alignment

(2020) Xiwen Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Weighted Mobility

(2020) G. Jeffrey Snyder et al.   ADVANCED MATERIALS

Ultra-low lattice thermal conductivity and giant phonon–electric field coupling in hafnium dichalcogenide monolayers

(2020) Dimple et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Superhigh flexibility and out-of-plane piezoelectricity together with strong anharmonic phonon scattering induced extremely low lattice thermal conductivity in hexagonal buckled CdX (X= S, Se) monolayers

(2020) Manish Kumar Mohanta et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Strain-Induced Ultrahigh Electron Mobility and Thermoelectric Figure of Merit in Monolayer α-Te

(2020) Jinlong Ma et al.   ACS Applied Materials & Interfaces

Integrated SnSSe bulk and monolayer as industrial waste heat thermoelectric materials

(2020) Yee H. Robin Chang et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Ultrahigh Out-of-Plane Piezoelectricity Meets Giant Rashba Effect in 2D Janus Monolayers and Bilayers of Group IV Transition-Metal Trichalcogenides

(2020) Raihan Ahammed et al.   Journal of Physical Chemistry C

β‐CsCu 5 Se 3 : A Promising Thermoelectric Material going beyond Photovoltaic Application

(2020) Yanyan Chen et al.   Advanced Theory and Simulations

Correction to Single-Layer Ag2S: A Two-Dimensional Bidirectional Auxetic Semiconductor

(2019) Rui Peng et al.   NANO LETTERS

Effects of nitrogen addition and growth condition on the enhanced mechanical properties of transition metal carbides TMC (TM = Zr, Hf)

(2019) Yee Hui Robin Chang et al.   CERAMICS INTERNATIONAL

Interfacing Boron Monophosphide with Molybdenum Disulfide for an Ultrahigh Performance in Thermoelectrics, Two-Dimensional Excitonic Solar Cells, and Nanopiezotronics

(2019) Manish Kumar Mohanta et al.   ACS Applied Materials & Interfaces

Magnetic resonance imaging (MRI) compatible ZrX (X = Hf, Mo and Ru) alloys with enhanced mechanical properties as alternative biomedical applications

(2019) Yee Hui Robin Chang et al.   SCRIPTA MATERIALIA

Thermoelectric Properties of Compressed Titanium and Zirconium Trichalcogenides

(2018) Natalia V. Morozova et al.   Journal of Physical Chemistry C

DFT studies of thermoelectric properties of R–Au intermetallics at 300 K

(2018) Sardar Ahmad et al.   JOURNAL OF RARE EARTHS

Uncovering a Stable Phase in Group V Transition-metal Dinitride (MN2, M = Ta, Nb, V) Nanosheets and Their Electronic Properties via First-principles Investigations

(2018) Yanli Wang et al.   Journal of Physical Chemistry C

Frequency dependent linear and nonlinear optical properties of compositionally tuned inorganic CsSnX (X = Br, I) composites

(2018) Yee Hui Robin Chang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

High-pressure phases of Al x In 1−x N compounds: First principles calculations

(2017) Yee Hui Robin Chang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Enhanced power factor and reduced Lorenz number in the Wiedemann–Franz law due to pudding mold type band structures

(2017) Hidetomo Usui et al.   JOURNAL OF APPLIED PHYSICS

Thermoelectric and piezoelectric properties of the predicted AlxIn1−xN composites based on ab initio calculations

(2017) Yee Hui Robin Chang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Widely tunable and anisotropic charge carrier mobility in monolayer tin(ii) selenide using biaxial strain: a first-principles study

(2017) Mei Zhou et al.   Journal of Materials Chemistry C

Ab initio computations of the linear and nonlinear optical properties of stable compounds in AlInN system

(2016) Yee Hui Robin Chang et al.   CURRENT APPLIED PHYSICS

First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides

(2016) N. Sarmadian et al.   JOURNAL OF APPLIED PHYSICS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Biaxial strain tuned thermoelectric properties in monolayer PtSe2

(2016) San-Dong Guo   Journal of Materials Chemistry C

Ruddlesden–Popper perovskite sulfides A 3 B 2 S 7 : A new family of ferroelectric photovoltaic materials for the visible spectrum

(2016) Hua Wang et al.   Nano Energy

The efficiency limit of CH3NH3PbI3 perovskite solar cells

(2015) Wei E. I. Sha et al.   APPLIED PHYSICS LETTERS

Thermoelectric properties of single-layered SnSe sheet

(2015) Fancy Qian Wang et al.   Nanoscale

Chemical Potential Tuning and Enhancement of Thermoelectric Properties in Indium Selenides

(2015) Jong-Soo Rhyee et al.   Materials

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

(2015) Hong Zhu et al.   Journal of Materials Chemistry C

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives

(2013) František Karlický et al.   ACS Nano

Large Seebeck effect in electron-doped FeAs2driven by a quasi-one-dimensional pudding-mold-type band

(2013) Hidetomo Usui et al.   PHYSICAL REVIEW B

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Validity of the rigid band approximation in the study of the thermopower of narrow band gap semiconductors

(2012) Mal-Soon Lee et al.   PHYSICAL REVIEW B

Mechanical properties of graphene and boronitrene

(2012) R. C. Andrew et al.   PHYSICAL REVIEW B

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

(2012) Liping Yu et al.   PHYSICAL REVIEW LETTERS

Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe

(2011) Heng Wang et al.   ADVANCED MATERIALS

Oxide materials for high temperature thermoelectric energy conversion

(2011) Jeffrey W. Fergus   JOURNAL OF THE EUROPEAN CERAMIC SOCIETY

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Recent Progress in Oxide Thermoelectric Materials: p-Type Ca3Co4O9and n-Type SrTiO3−

(2008) Hiromichi Ohta et al.   INORGANIC CHEMISTRY

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS

Density Functional Study ofLaFeAsO1−xFx: A Low Carrier Density Superconductor Near Itinerant Magnetism

(2008) D. J. Singh et al.   PHYSICAL REVIEW LETTERS