Erratum: “Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack” [J. Chem. Phys. <b>119</b>, 5690 (2003)]

Beleznay, F.; Bogár, Ferenc; Ladik, J.

doi:10.1063/1.1737298

Cited by 39 publications

(64 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although 1D SbSeI has large effective mass, the acoustic phonon limited carrier mobility is also determined by the 1D elastic modulus and the deformation potential. [51,52] The 1D elastic modulus and the deformation potential constant can be calculated by the total energy and the positions of CBM and VBM with respect to the lattice dilation up to 1.5%. These data and the calculated mobility of 1D V-VI-VII compounds are summarized in Table 3.…”

Section: Numerical Results and Discussionmentioning

confidence: 99%

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Peng

Zhang

et al. 2018

Advcd Theory and Sims

View full text Add to dashboard Cite

Mechanical exfoliation of 2D materials has triggered an explosive interest in low dimensional material research. We extend this idea to 1D van der-Waals materials. Three 1D semiconductors (SbSeI, SbSI, and SbSBr) with high stability and novel electronic properties are discovered using first principles calculations. Both the dynamical and the thermal stability of these 1D materials are examined. We demonstrate that their nanowire thinner than 7Å can be easily obtained by mechanical exfoliation, hydrothermal method, or sonochemical method. The bulk-to-1D transition results in dramatic changes in band gap, effective mass, and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. These highly desirable properties render SbSeI, SbSI, and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.

show abstract

Section: Numerical Results and Discussionmentioning

confidence: 99%

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Peng

Zhang

et al. 2018

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

“…Here we take into account only the intrinsic scattering mechanism, namely, the interaction of electrons with acoustic phonons. We use the Bardeen-Shockley deformation potential approach for 2D materials, 49,50 where the atomic displacement associated with a long-wavelength acoustic phonon leads to a deformation of the crystal, and in turn, to a shi of the electronic energy dispersion. Followed by the deformation potential theory, the carrier mobility and the relaxation time s in 2D materials are calculated using the equations…”

Section: Electronic Transport Propertiesmentioning

confidence: 99%

Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂

Qin

Ding

et al. 2017

RSC Adv.

View full text Add to dashboard Cite

was previously predicted to be one kind of excellent thermoelectric material due to its low lattice thermal conductivity. Motivated by the recent proposal of enhancing thermoelectric performance via strain-induced electronic band degeneracy, we have performed first-principles calculations on the effect of biaxial tensile strain on the thermoelectric properties of monolayer ZrSe 2 combined with Boltzmann transport theory and deformation potential theory. The theoretical results demonstrate that the band degeneracy reaches its maximum at 7.5% strain, resulting in an increase of the Seebeck coefficient and, at the same time, a decrease of the lattice thermal conductivity. At this optimal strain, a two-fold increase of the figure of merit is obtained for an n-doped ZrSe 2 monolayer at room temperature.Moreover, the figures of merit for p-and n-type doping are much more balanced in the strain case compared with the unstrained one.

show abstract

“…In combination with the effective mass approximation, the carrier mobility in 2D and 1D systems can be calculated by the following formulas [43][44][45][46]:…”

Section: Carrier Mobilitymentioning

confidence: 99%

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

et al. 2015

View full text Add to dashboard Cite

The electronic properties, carrier mobility, and strain response of TiS 3 nanoribbons (TiS 3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS 3 NRs strongly depend on the edge type (a or b). All a-TiS 3 NRs are metallic with a magnetic ground state, while b-TiS 3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS 3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS 3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10 3 cm 2 V −1 s −1 . The hole mobility of the b-TiS 3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS 3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS 3 NRs remain unchanged, while the band gap of b-TiS 3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS 3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS 3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors.

show abstract

Erratum: “Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack” [J. Chem. Phys. 119, 5690 (2003)]

Cited by 39 publications

References 0 publications

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

Contact Info

Product

Resources

About

Erratum: “Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack” [J. Chem. Phys. 119, 5690 (2003)]

Cited by 39 publications

References 0 publications

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Strain-induced thermoelectric performance enhancement of monolayer ZrSe2

TiS3nanoribbons: Width-independent band gap and strain-tunable electronic properties

Contact Info

Product

Resources

About

Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂