Monolayer HfTeSe₄: A Promising Two-Dimensional Photovoltaic Material for Solar Cells with High Efficiency

Abstract

Currently, atomically thin materials with high photovoltaic performance are urgently needed for applications in solar cells. Herein, by using first-principles calculations, we propose an excellent two-dimensional photovoltaic material, monolayer HfTeSe4, which can be exfoliated feasibly from its layered bulk. It behaves in the semiconductor character with a moderate direct gap of 1.48 eV and exhibits remarkable absorbance coefficient of ∼105 cm–1 in the visible-light region. Meanwhile, monolayer HfTeSe4 shows ultrahigh photocurrent and a long carrier recombination lifetime. Also, strain engineering can further modulate the recombination time of carriers. Moreover, the heterostructure between HfTeSe4 and Bi2WO6 is proposed as potential solar cells with the solar conversion efficiency up to ∼20.8%. These extraordinary properties combined with its experimental feasibility makes monolayer HfTeSe4 particularly promising for photovoltaic device applications.

Two-Dimensional Tellurium: Progress, Challenges, and Prospects

“…16 d. In addition, the heterojunctions exhibited a remarkable absorption of sunlight and an enhancement of charge separation behavior due to the type-II band alignment. Utilizing pure 2D ternary compounds, Yang et al [ 210 ] reported a highly efficient solar cell based on monolayer HfTeSe 4 . The simulation outcomes from first-principles calculations indicated that the solar cell exhibited an extraordinary absorbance coefficient of up to 10 5 cm −1 in the visible band, as shown in Fig.…”

“…h Power conversion efficiency of the HfTeSe 4 /Bi 2 WO 6 heterostructure-based solar cell with and without a 2% tensile strain. Adapted with permission from [ 210 ]. Copyright 2019, American Chemical Society …”

Emerging Group‐VI Elemental 2D Materials: Preparations, Properties, and Device Applications

“…With different compositions and crystal structures, these 2D materials differ from each other in properties, offering wide range of material choices for diverse functionalities, including electronics, optoelectronics, sensors, energy conversion, and storage. [ 14–21 …”

Quadrupolar photovoltaic effect in the terahertz range in a two-dimensional spin-3/2 hole system

“…Second-order responses require inversion symmetry breaking and this is satisfied by most topological materials, which has led to discoveries such as Hall effects [12][13][14] in time-reversal invariant systems, and advances in generating non-reciprocal currents [15][16][17][18]. Among the latter, photo-currents are intimately related to the Hilbert space topology and underlie photovoltaic devices [5,[19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36], with potential applications in solar cells, energy harvesting and terahertz devices [37][38][39][40][41][42].…”