Two-dimensional β-noble-transition-metal chalcogenide: novel highly stable semiconductors with manifold outstanding optoelectronic properties and strong in-plane anisotropy

In this work, five two-dimensional (2D) noble-transition-metal chalcogenide (NTMC) semiconductors, namely β-NX (N = Au, Ag; X = S, Se, Te), were designed and predicted by first-principles simulations. Structurally, the monolayer β-NX materials have good energetic, mechanical, dynamical, and thermal stability. They contain two inequivalent noble-transition-metal atoms in the unit cell, and the N–X bond comprises a partial ionic bond and a partial covalent bond. Regarding the electronic properties, the β-NX materials are indirect-band-gap semiconductors with appropriate band-gap values. They have tiny electron effective masses. The hole effective masses exhibit significant differences in different directions, indicating strongly anisotropic hole mobility. In addition, the coexistence of linear and square-planar channels means that the diffusion and transport of carriers should be anisotropic. In terms of optical properties, the β-NX materials show high absorption coefficients. The absorption and reflection characteristics reveal strong anisotropy in different directions. Therefore, the β-NX materials are indirect-band-gap semiconductors with good stability, high absorption coefficients, and strong mechanical, electronic, transport, and optical anisotropy. In the future, they could have great potential as 2D semiconductors in nano-electronics and nano-optoelectronics.