Anisotropic and outstanding mechanical, thermal conduction, optical, and piezoelectric responses in a novel semiconducting BCN monolayer confirmed by first …

B Mortazavi, F Shojaei, M Yagmurcukardes… - Carbon, 2022 - Elsevier
Graphene-like nanomembranes made of the neighboring elements of boron, carbon and
nitrogen elements, are well-known of showing outstanding physical properties. Herein, with …

A novel two-dimensional C36 fullerene network; an isotropic, auxetic semiconductor with low thermal conductivity and remarkable stiffness

B Mortazavi, F Shojaei, X Zhuang - Materials Today Nano, 2023 - Elsevier
The synthesis of two-dimensional (2D) C 60 fullerene network (Nature (2022), 606, 507) with
an anisotropic lattice is among the most exciting advances in the field of carbon-based …

High-throughput screening of the transport behavior of tetragonal perovskites

Y Chen, L **ao, L Shi, P Qian - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Halide perovskites have attracted attention due to their low cost and excellent optoelectronic
properties. Although their optical properties gained widespread consensus, there was still …

Biaxial strain improving carrier mobility for inorganic perovskite: ab initio Boltzmann transport equation

S Cao, Y Su, KK Song, P Qian, Y Yan… - Journal of Physics …, 2022 - iopscience.iop.org
Inorganic halide perovskites have attracted interest due to their high efficiency and low cost.
Considering the uncertainty of experimental measurements, it was important to predict the …

First-principles study of oxygen-doped perovskite CsPbX3 (X= Cl, Br, I)

J Yin, H **, M Zhu - Chemical Physics Letters, 2023 - Elsevier
The electronic structures of perovskite CsPbX 3 (X= Cl, Br, I) and O doped CsPbX 3 have
been studied by first principles based on density functional theory (DFT). The theoretical …