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Large piezoelectric coefficients combined with high electron mobilities in Janus monolayer XTeI (X = Sb and Bi): A first-principles study
The absence of both the inversion symmetry and out-of-plane mirror symmetry together with spin–orbit coupling (SOC) can induce novel electronic and piezoelectric properties. In this work, the
Potential thermoelectric materials CsMI3 (M = Sn and Pb) in perovskite structures from first-principles calculations
The thermoelectric properties of halide perovskites CsMI3 (M = Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by
Phonon transport in Janus monolayer MoSSe: a first-principles study.
  • San-Dong Guo
  • Physics
    Physical chemistry chemical physics : PCCP
  • 4 January 2018
This work systematically investigate the phonon transport and lattice thermal conductivity (κL) in MoSSe monolayers using first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA).
Thermoelectric properties of orthorhombic group IV-VI monolayers from the first-principles calculations
Two-dimensional (2D) materials may have potential applications in thermoelectric devices. In this work, we systematically investigate the thermoelectric properties of orthorhombic group IV-VI
Predicted Janus SnSSe monolayer: a comprehensive first-principles study.
Calculated results show that SnSSe monolayer has a very high power factor, making it a promising candidate for thermoelectric applications, and it exhibits dynamic and mechanical stability.
Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential
We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) (semi-local, orbital-independent,
Coexistence of intrinsic piezoelectricity and nontrivial band topology in monolayer InXO (X = Se and Te)
The combination of piezoelectricity with other unique properties (like topological insulating phase and intrinsic ferromagnetism) in two-dimensional (2D) materials is much worthy of intensive study.
Thermoelectric properties of $\beta$-As, Sb and Bi monolayers
Monolayer semiconductors of group-VA elements (As, Sb, Bi) with graphenelike buckled structure offer a potential to achieve nanoscale electronic, optoelectronic and thermoelectric devices. Motivated
Biaxial strain tuned thermoelectric properties in monolayer PtSe2
Strain engineering is a very effective method to tune the electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study the biaxial strain