767 citations · 2.8k across the 39 of their papers we have counts for
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ALATDYN: a set of Anharmonic LATtice DYNamics codes to compute thermodynamic and thermal transport properties of crystalline solids
Keivan Esfarjani, Harold Stokes, Safoura Nayeb Sadeghi +6
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential ene…
Theory of Non-equilibrium Heat transport in anharmonic multiprobe systems at high temperatures
Keivan Esfarjani
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject…
Ultra-high lattice thermal conductivity and the effect of pressure in superhard hexagonal BC2N
Safoura Nayeb Sadeghi, S. Mehdi Vaez Allaei, Mona Zebarjadi +1
Hexagonal BCN is a superhard material recently identified to be comparable to or even harder than cubic boron nitride (c-BN) due the full bonding character and the hig…
The physical and mechanical properties of hafnium orthosilicate: experiments and first-principles calculations
Zhidong Ding, Mackenzie Ridley, Jeroen Deijkers +8
Hafnium orthosilicate (HfSiO4: hafnon) has been proposed as an environmental barrier coating (EBC) material to protect silicon coated, silicon-based ceramic materials at high tempe…
Thermodynamics of anharmonic lattices from first-principles
Keivan Esfarjani, Yuan Liang
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implement…
Ab initio phonon transport across grain boundaries in graphene using machine learning based on small dataset
Amirreza Hashemi, Ruiqiang Guo, Keivan Esfarjani +1
Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to i…
Thermoelectric properties of semimetals
Maxime Markov, Emad Rezaei, Safoura Nayeb Sadeghi +2
Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which…
Novel MAB phases and insights into their exfoliation into 2D MBenes
Mohammad Khazaei, Junjie Wang, Mehdi Estili +5
Considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB p…
Insights into exfoliation possibility of MAX phases to MXenes
Mohammad Khazaei, Ahmad Ranjbar, Keivan Esfarjani +3
Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfolia…
Semi-metals as potential thermoelectric materials: case of HgTe
Maxime Markov, Xixiao Hu, Han-Chun Liu +4
The best thermoelectric materials are believed to be heavily doped semiconductors. The presence of a bandgap is assumed to be essential to achieve large thermoelectric power factor…
Charge transfer at hybrid inorganic-organic interfaces
Xiaoming Wang, Keivan Esfarjani, Mona Zebarjadi
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials a…
Design of efficient vdW thermionic heterostructures from first principles
Xiaoming Wang, Mona Zebarjadi, Keivan Esfarjani
This work is the first step towards understanding thermionic transport properties of graphene/phosphorene/graphene van der Waals heterostructures in contact with gold electrodes by…
Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
Jiawei Zhou, Bolin Liao, Bo Qiu +4
While the thermoelectric figure of merit zT above 300K has seen significant improvement recently, the progress at lower temperatures has been slow, mainly limited by the relatively…
Temperature-dependent thermal conductivity in nanoporous materials studied by the Boltzmann Transport Equation
Giuseppe Romano, Keivan Esfarjani, David A. Strubbe +2
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to th…
Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study
Bolin Liao, Bo Qiu, Jiawei Zhou +3
Electron-phonon interaction has been well known to create major resistance to electron transport in metals and semiconductors, whereas less studies were directed to its effect on t…
Thermal Interface Conductance between Aluminum and Silicon by Molecular Dynamics Simulations
Nuo Yang, Tengfei Luo, Keivan Esfarjani +6
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in…
Gallium Arsenide Thermal Conductivity and Optical Phonon Relaxation Times from First-Principles Calculations
Tengfei Luo, Jivtesh Garg, Junichiro Shiomi +2
In this paper, thermal conductivity of crystalline GaAs is calculated using first-principles lattice dynamics. The harmonic and cubic force constants are obtained by fitting them t…
Microscopic mechanism of low thermal conductivity in lead-telluride
Takuma Shiga, Junichiro Shiomi, Jie Ma +5
The microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scatter…
Heat transport in silicon from first principles calculations
Keivan Esfarjani, Gang Chen, Harold T. Stokes
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute…
A new methodology for the extraction of anharmonic force constants from first principles density functional calculations
Keivan Esfarjani, Harold T. Stokes
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are…
Monte Carlo Simulation of Electron Transport in Degenerate Semiconductors
Mona Zebarjadi, Ceyhun Bulutay, Keivan Esfarjani +1
A modified algorithm is proposed to include Pauli exclusion principle in Monte-Carlo simulations. This algorithm has significant advantages to implement in terms of simplicity, spe…
Thermoelectric transport perpendicular to thin film heterostructures using Monte Carlo technique
Mona Zebarjadi, Ali Shakouri, Keivan Esfarjani
The Monte Carlo technique is used to calculate electrical as well as thermoelectric transport properties across thin film heterostructures. We study a thin InGaAsP barrier layer sa…
Thermoelectric properties of a nanocontact
Keivan Esfarjani, Mona Zebarjadi, Ali Shakouri +1
Thermoelectric properties of a nanocontact made of two capped single wall nanotubes (SWNT) are calculated within the tight-binding approximation and Green's function method. It is…
Analytical results in coherent quantum transport for periodic quantum dot
Mohammad Mardaani, Keivan Esfarjani
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function…