Related papers: First principles study of bandgap tuning in GePbSe
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…
The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
The emergence of hexagonal Ge (2H-Ge) as a candidate direct-gap group-IV semiconductor for Si photonics mandates rigorous understanding of its optoelectronic properties. Theoretical predictions of a "pseudo-direct" band gap, characterized…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible…
By using scanning tunneling microscopy (STM) / spectroscopy (STS), we systematically characterize the electronic structure of lightly doped 1T-TiSe2, and demonstrate the existence of the electronic inhomogeneity and the pseudogap state. It…
The modification of the nature and size of bandgaps for III-V semiconductors is of strong interest for optoelectronic applications. Strain can be used to systematically tune the bandgap over a wide range of values and induce…
Ge with a quasi-direct band gap can be realized by strain engineering, alloying with Sn, or ultrahigh n-type doping. In this work, we use all three approaches together to fabricate direct-band-gap Ge-Sn alloys. The heavily doped n-type…
In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at…
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…
SnSe, a group IV-VI monochalcogenide with layered crystal structure similar to black phosphorus, has recently attracted extensive interests due to its excellent thermoelectric properties and potential device applications. Experimental…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…