相关论文: Band gap modulation in polythiophene and polypyrro…
We investigate the possibility of band structure engineering in the recently predicted 2D layered form of blue phosphorus via an electric field (E$_z$) applied perpendicular to the layer(s). Using density functional theory, we study the…
In light of the rise of transition metal dichalcogenides as 2D semiconductors for device applications, band engineering becomes very important from an application point of view. In many of these materials, such as the canonical example of…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
The growth of bilayers of two-dimensional (2D) materials on conventional 3D semiconductors results in 2D/3D hybrid heterostructures, which can provide additional advantages over more established 3D semiconductors while retaining some…
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
The electronic and optical response of Bernal stacked bilayer graphene with geometry modulation and gate voltage are studied. The broken symmetry in sublattices, one dimensional periodicity perpendicular to the domain wall and out-of-plane…
Flatbands with extremely narrow bandwidths on the order of a few mili-electron volts can appear in twisted multilayer graphene systems for appropriate system parameters. Here we investigate the electronic structure of a twisted bi-bilayer…
Superfluidity has recently been reported in double electron-hole bilayer graphene. The multiband nature of the bilayers is important because of the very small band gaps between conduction and valence bands. The long range nature of the…
Topological flat bands at the Fermi level offer a promising platform to study a variety of intriguing correlated phase of matter. Here we present band engineering in the twisted orbital-active bilayers with spin-orbit coupling. The symmetry…
We study the electronic and topological properties of fully relaxed twisted bilayer (TBG) and double bilayer (TDBG) graphene under perpendicular pressure. An approach has been proposed to obtain the equilibrium in-plane structural…
Magic-angle twisted bilayer graphene exhibits a panoply of many-body phenomena that are intimately tied to the appearance of narrow and well-isolated electronic bands. The microscopic ingredients that are responsible for the complex…
Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN…
We investigate the Twisted Bilayer Graphene (TBG) model to obtain an analytic understanding of its energetics and wavefunctions needed for many-body calculations. We provide an approximation scheme which first elucidates why the BM…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
Piezoelectric elastic metamaterials offer the ability to overcome the fixed, narrow bandwidth characteristics of passive elastic metamaterials. Interesting ultrasonic band gaps exist in piezoelectric plate metamaterials with periodic…
The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…
Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…
Density functional calculations have performed to study the band structures of $Bi_2Te_3$-related binary ($Bi_2Te_3$, $Sb_2Te_3$, $Bi_2Se_3$, and $Sb_2Se_3$) and $Sb$/$Se$ doped ternary compounds [$(Bi_{1-x}Sb_x)_2Te_3$ and…
We investigate the band structure of ABCA-tetralayer graphene (ABCA-TTLG) subjected to an external potential $V$ applied between top and bottom layers. Using the tight-binding model, including the nearest $t$ and next-nearest-neighbor $t'$…