Related papers: Impressive Electronic Transport in Be$_2$C Monolay…
Monolayer transition metal dichalcogenides in the distorted octahedral 1T$^\prime$ phase exhibit a large bulk bandgap and gapless boundary states, which is an asset in the ongoing quest for topological electronics. In single-layer tungsten…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
We report the electric transport study of the three-dimensional topological insulator TlBiSe$_2$. We applied a newly developed analysis procedure and precisely determined two-carrier transport properties. Magnetotransport properties…
The thermoelectric transport coefficients of electrons in two recently emerged transition metal dichalcogenides(TMD), MoS2 and WSe2, are calculated by solving Boltzmann Transport equation and coupled electrical and thermal current equations…
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 are 2-3 orders of magnitude higher than metals, making them…
A thin, narrow-bandgap semiconductor Bi$_2$O$_2$Te nanosheet is obtained via mechanical exfoliation and a Hall-bar device is fabricated from it on a heavily doped Si/SiO$_2$ substrate and studied at low temperatures. Gate transfer…
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…
PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…
We study the interplay between long-range electron-phonon and electron-electron interactions in electrostatically doped two-dimensional semiconductors, including interlayer couplings in van der Waals heterostructures. We evaluate the…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion and storage applications. In this work, we use density…
We present an analysis of the thermoelectric properties of of $n$-type GeTe and SnTe in relation to the lead chalcogenides PbTe and PbSe. We find that the singly degenerate conduction bands of semiconducting GeTe and SnTe are highly…
The advances in the growth techniques provide numerous scope to explore the possibilities of new 2D materials for potential applications. With the aid of first-principle calculations we show that 2D Na can be a new addition to the family of…
Thin films of the wide band gap semiconductor $\beta$-Ga$_2$O$_3$ have a high potential for applications in transparent electronics and high power devices. However, the role of interfaces remains to be explored. Here, we report on…
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired by this accomplishment, in this work we conduct…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…