相关论文: Defects controlled hole doping and multi-valley tr…
Quasi-one-dimensional transition-metal chalcogenide Ta$_2$PdSe$_6$ is a promising thermoelectric semimetal due to the strong electron-hole asymmetry in the carrier lifetime. However, the microscopic origin of such a strong asymmetry remains…
We present systematic theoretical results on thermoelectric effects in semimetals based on the variational method of the linearized Boltzmann equation. Inelastic electron-hole scattering is known to play an important role in the unusual…
Previous investigations of 4$H_b$-TaS$_{2-2x}$Se$_{2x}$ mainly focused on the direct competition between superconductivity and charge density wave (CDW). However, the superconductivity itself, although has been prominently enhanced by…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTraP code has been largely used to efficiently calculate…
Semiconducting single-walled carbon nanotubes (SWCNTs) are a promising thermoelectric material with high power factors after chemical p- or n-doping. Understanding the impact of dopant counterions on charge transport and thermoelectric…
Recently, intriguing physical properties have been unraveled in anisotropic semiconductors, in which the in-plane electronic band structure anisotropy often originates from the low crystallographic symmetry. The atomic chain is the ultimate…
Semiconductors with wide band gap (3.0 eV), high dielectric constant (> 10), good thermal dissipation, and capable of $n$- and $p$-type doping are highly desirable for high-energy power electronic devices. Recent studies indicate that $\rm…
Making full usage of bipolar transport in single-wall carbon nanotube (SWCNT) transistors could permit the development of two-in-one quantum devices with ultra-short channels. We report on clean $\sim$10 to 100 nm long suspended SWCNT…
The properties of iron-based superconductors (Fe-SCs) can be varied dramatically with the introduction of dopants and atomic defects. As a pressing example, FeSe, parent phase of the highest-$T_c$ Fe-SC, exhibits prevalent defects with…
The magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$ is extensively investigated due to its giant anomalous Hall effect (AHE).Recent studies demonstrate that the AHE can be effectively tuned by multi-electron Ni doping.To reveal the underlying…
We report detailed study of the transport properties of FeSe$_{1-x}$S$_x$ ($x$ = 0 and 0.14) single crystals grown by vapor transport method. 14\% S doping is found significantly suppress the structural transition from $T_s$ $\sim$ 86 K in…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…
Mono- and few-layer transition-metal dichalcogenides (TMDCs) provide opportunities for ideal two-dimensional semiconductors for electronic and optoelectronic devices. For electronic devices on TMDCs, it is essential to incorporate n- and/or…
Controlling magnetism and electronic properties of two-dimensional (2D) materials by purely electrical means is crucial and highly sought for high-efficiency spintronics devices since electric field can be easily applied locally compared…
Two-dimensional transition-metal dichalcogenides (TMDs) have attracted interest as post-Si channel candidates in transistor technology. However, despite their potential benefits, controllably doping TMDs has proven difficult. In this work,…
Superconductivity was achieved in PrFeAsO by partially substituting Pr^{3+} with Sr^{2+}. The electrical transport properties and structure of this new superconductor Pr_{1-x}Sr_xFeAsO at different doping levels (x = 0.05$\sim$ 0.25) were…
SnSe is a layered material that currently holds the record for bulk thermoelectric efficiency. The primary determinant of this high efficiency is thought to be the anomalously low thermal conductivity resulting from strong anharmonic…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…