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Besides its predicted promising high electron mobilities at room temperature, PtSe2 bandgap sensitively depends on the number of monolayers combined by van der Waals interaction according to our calculations. We understand this by using bandstructure calculations based on the density functional theory. It was found that the front orbitals of VBM and CBM are contributed mainly from pz and px+y orbitals of Se which are sensitive to the out-plane and in-plane lattice constants, respectively. The van der Waals force enhances the bonding out-of-plane, which in-turn influences the bonding in-plane. We found that the thickness dependent bandgap has the same origin as the strain dependent bandgap, which is from the change of the front orbital interactions. The work shows the flexibilities of tuning the electronic and optical properties of this compound in a wide range.
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From first principles calculations, we investigate the stability and physical properties of single layer h-BN sheet chemically functionalized by various groups viz. H, F, OH, CH3, CHO, CN, NH2 etc. We find that full functionalization of h-BN sheet with these groups lead to decrease in its electronic band gap, albeit to different magnitudes varying from 0.3 eV to 3.1 eV, depending upon the dopant group. Functionalization by CHO group, in particular, leads to a sharp decrease in the electronic band gap of the pristine BN sheet to ~ 0.3 eV, which is congenial for its usage in transistor based devices. The phonon calculations on these sheets show that frequencies corresponding to all their vibrational modes are real (positive), thereby suggesting their inherent stability. The chemisorption energies of these groups to the B and N atoms of the sheet are found to lie in the range of 1.5 -6 eV.
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no imaginary phonon modes, which indicates that ON is dynamically stable. Using ab initio molecular dynamic simulations, the structure is found to stable up to 100K, and ripples that are similar to that of graphene is formed on the ON sheet. Based on DFT calculation on its band structure, single layer ON is a 2D large-gap semiconductor with a band gap of 4.7eV. Because of inter-layer interaction, stackings can decrease the band gap. Biaxial tensile strain and perpendicular electric field can greatly influence the band structure of ON, in which the gap decreases and eventually closes as the biaxial tensile strain or the perpendicular electric field increases. In other words, both biaxial tensile strain and perpendicular electric field can drive the insulator-to-metal transition, and thus can be used to engineer the band gap of ON. From our results, ON has potential applications in the electronics, semiconductors, optics and spintronics, and so on.
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 Ge-Sn is realized with CMOS-compatible nonequilibrium material processing. P is used to form highly doped n-type Ge-Sn layers and to modify the lattice parameter of P-doped Ge-Sn alloys. The strain engineering in heavily-P-doped Ge-Sn films is confirmed by x-ray diffraction and micro Raman spectroscopy. The change of the band gap in P-doped Ge-Sn alloy as a function of P concentration is theoretically predicted by density functional theory and experimentally verified by near-infrared spectroscopic ellipsometry. According to the shift of the absorption edge, it is shown that for an electron concentration greater than 1x10^20 cm-3 the band-gap renormalization is partially compensated by the Burstein-Moss effect. These results indicate that Ge-based materials have high potential for use in near-infrared optoelectronic devices, fully compatible with CMOS technology.
We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted with metal electrodes and patterned into ribbons of varying widths and different crystallographic orientations. The temperature dependent conductance measurements show larger energy gaps opening for narrower ribbons. The sizes of these energy gaps are investigated by measuring the conductance in the non-linear response regime at low temperatures. We find that the energy gap scales inversely with the ribbon width, thus demonstrating the ability to engineer the band gap of graphene nanostructures by lithographic processes.
Perovskite SrTiO3 (STO) is an attractive photocatalyst for solar water splitting, but suffers from a limited photoresponse in the ultraviolet spectral range due to its wide band gap. By means of hybrid density functional theory calculations, we systematically study engineering its band gap via doping 4d and 5d transition metals M (M=Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt) and chalcogen elements Y (Y=S and Se). We find that transition metal dopant M either has no effect on STO band gap or introduces detrimental mid-gap states, except for Pd and Pt that are able to reduce the STO band gap. In contrast, doping S and Se significantly reduces STOs direct band gap, thus leading to appreciable optical absorption transitions in the visible spectral range. Our findings provide that Pd, S and Se doped STO are potential promising photocatalysts for water splitting under visible light irradiation, thereby providing insightful theoretical guides for experiments to improve the photocatalytic activity of STO.
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