699 citations · 967 across the 12 of their papers we have counts for
12 papers
A multi -point nonadiabatic molecular dynamics for periodic systems
Fan Zheng, Lin-wang Wang
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularl…
Borophosphene: a New Anisotropic Dirac Cone Monolayer with High Fermi Velocity and Unique Feature of Self-doping
Yang Zhang, Jun Kang, Fan Zheng +3
Two-dimensional (2D) Dirac cone materials exhibit linear energy dispersion at the Fermi level, where the effective masses of carriers are very close to zero and the Fermi velocity…
Observation of Rydberg exciton polaritons and their condensate in a perovskite cavity
Wei Bao, Xiaoze Liu, Fei Xue +13
The condensation of half-light half-matter exciton polaritons in semiconductor optical cavities is a striking example of macroscopic quantum coherence in a solid state platform. Qu…
Frequency-dependent dielectric function of semiconductors with application to physisorption
Fan Zheng, Jianmin Tao, Andrew M. Rappe
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielect…
Local polar fluctuations in lead halide perovskite crystals
Omer Yaffe, Yinsheng Guo, Liang Z. Tan +11
Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar…
Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites
Shi Liu, Fan Zheng, Ilya Grinberg +1
Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal-halide perovskites (OMHPs) may lead to sponta…
Substantial optical dielectric enhancement by volume compression in LiAsSe
Fan Zheng, John A. Brehm, Steve M. Young +2
Based on first-principles calculations, we predict a substantial increase in the optical dielectric function of LiAsSe under pressure. We find that the optical dielectric const…
First-principles materials design of high-performing bulk photovoltaics with the LiNbO structure
Steve M. Young, Fan Zheng, Andrew M. Rappe
The bulk photovoltaic effect is a long-known but poorly understood phenomenon. Recently, however, the multiferroic bismuth ferrite has been observed to produce strong photovoltaic…
Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites
Fan Zheng, Liang Z. Tan, Shi Liu +1
Organometal halide perovskites are promising solar-cell materials for next-generation photovoltaic applications. The long carrier lifetime and diffusion length of these materials m…
Bulk photovoltaic effect enhancement via electrostatic control in layered ferroelectrics
Fenggong Wang, Steve M. Young, Fan Zheng +2
The correlation between the shift current mechanism for the bulk photovoltaic effect (BPVE) and the structural and electronic properties of ferroelectric perovskite oxides is not w…
First-principles calculation of bulk photovoltaic effect in CHNHPbI and CHNHPbICl
Fan Zheng, Hiroyuki Takenaka, Fenggong Wang +2
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant m…
First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS, LiAsSe, and NaAsSe
John A. Brehm, Steve M. Young, Fan Zheng +1
We calculate the shift current response, which has been identified as the dominant mechanism for the bulk photovoltaic effect, for the polar compounds LiAsS, LiAsSe$_\te…