journal article·2019-09-03

Identifying the Ground-State NP Sheet through a Global Structure Search in Two-Dimensional Space and Its Promising High-Efficiency Photovoltaic Properties

Yuanzheng Chen, Zebin Lao, Bai Sun, Xiaolei Feng, Simon A. T. Redfern, Hanyu Liu, Jian Lv, Hongyan Wang, Zhongfang Chen

ACS Materials Letters· Volume 1· Issue 3
Publisher page

Abstract

Recently fabricated two-dimensional (2D) black phosphorene (BP) is considered to be a promising optoelectronic sheet, but its applications are hindered by the poor stability in air. Thus, it is desirable to investigate other BP-like 2D materials, which may have improved stability, while preserving the exceptional electronic properties of BP. Herein, using an efficient structure search method, we predicted a novel 2D BP-like material, namely, a honeycomb NP sheet (α-NP). Remarkably, its few-layer α-NP sheets possess not only a tunable direct bandgap under in-plane strain but also high mobility (×104 cm2 V–1 s–1) and absorption coefficients (×105 cm–1). These advantageous characteristics endow the α-NP sheets as a very potential 2D material for efficient photovoltaic cell applications, as demonstrate by an estimated photovoltaic efficiency of ∼14%, when its thickness is at ∼1 μm. When combined with 2D MoTe2, it can provide a type-II heterojunction solar cell with a conversion efficiency up to ∼16%. We also proposed a feasible strategy for mechanical cleavage to prepare the α-NP sheets from its bulk NP compound. Once prepared, the α-NP sheets may offer superior photovoltaic properties and facilitate the development of solar cells and optoelectronic devices.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Perovskite Materials and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Southwest Jiaotong University, Chengdu 610031, China

Beijing Computational Science Research Center, Haidian District, Beijing 100193, China

Department of Mechanics and Mechatronics Engineering, Centre for Advanced Materials Joining, Waterloo Institute for Nanotechnology, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada

Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK

Center for High Pressure Science and Technology Advanced Research (HPSTAR), Shanghai 201203, P. R. China

Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin University, Changchun 130012, China

College of Materials Science and Engineering, Jilin University, Changchun 130012, China

Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United States

Funding

Ministry of Education of the People's Republic of China · Division of Human Resource Development · Natural Environment Research Council · National Natural Science Foundation of China

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