Design and manipulation of high-performance photovoltaic systems based on two-dimensional novel KAgSe/KAgX(X=S,Te) van der Waals heterojunctions

TL;DR

This paper proposes and analyzes novel 2D KAgSe/KAgX van der Waals heterostructures with tunable optoelectronic properties, demonstrating their potential for high-performance photovoltaic and optoelectronic applications through first-principles calculations.

Contribution

It introduces a new family of 2D heterostructures with tunable band alignments and high power conversion efficiencies, advancing the design of 2D photovoltaic systems.

Findings

Potential for high PCE up to 23% in photovoltaic devices.

Phase transition from type-II to type-I band alignment under electric field.

Red-shift in photocurrent peak enhances visible light absorption.

Abstract

The realization of high-performance two-dimensional (2D) solar photovoltaic systems are both fundamentally intriguing and practically appealing to meet the fast-growing energy requirements. Since the limited application of single 2D crystals in photovoltaic, here we propose a family of 2D KAgSe/KAgX(X=S,Te) van der Waals heterostructures (vdWHs), which are constructed by combining two different KAgX layers through interlayer vdW interaction. After a systematic study and further regulatory research of these vdWHs based on the first-principles, numerous fascinating characteristics and physical mechanisms are obtained. Firstly, favorable potential applications of these vdWHs in photovoltaics are confirmed in virtue of their desirable optoelectronic properties, such as the robust stabilitis, moderate direct band gaps, type-II band alignments together with superior carrier mobilities, visible optical absorptions, power conversion efficiencys (PCEs) and photocurrents in their based photovoltaic devices. More importantly, when under varying vertical electric field Ez, a phase transition of band alignment from type-II to type-I of these vdWHs can be induced by the opposite band shifts between layers, which may enrich their applications in light-emitting diodes and lasers. Meanwhile, the PCE can be expanded up to 23%, and an obvious red-shift peak of the photocurrent in the visible light range are also obtained at different Ez. These fascinating tunable properties of KAgSe/KAgX vdWHs under varying Ez not only promote the improvement of their photoelectric performances, but the underlying mechanisms can also be applied to next experimental design and practical application of other 2D photovoltaic systems. Especially for the red-shift peak of the photocurrent, which is rarely found but highly desirable in practical visible photoelectric conversion.