article · Physical Chemistry Chemical Physics
First-principles computational calculations reveal the electronic and optical effects of decorating two-dimensional silver telluride (AgTe) monolayers with alkali and alkaline earth metals. While an unmodified AgTe monolayer behaves as a metal, adding lithium, sodium, or potassium atoms opens a band gap around the Fermi level, triggering a transition into a semiconductor. Decorating with magnesium preserves metallic behaviour, whereas decorating with beryllium or calcium leads to dynamically unstable structures. Monolayers modified with lithium, sodium, and potassium also demonstrate enhanced absorption across visible light wavelengths. In particular, the sodium-decorated monolayer displays the highest mobilities for both electrons and holes among the tested configurations. These computational findings offer design insights for engineering two-dimensional materials intended for integration into nanoscale devices and photovoltaic components.
Controlling the transition between metallic and semiconducting states in two-dimensional materials is essential for designing compact electronics. By demonstrating that simple metal atom decoration can switch the conductivity and boost visible light absorption in silver telluride monolayers, this research provides theoretical strategies for tailoring atomic-scale materials to improve light harvesting and charge transport in next-generation optoelectronic systems.
This study suggests potential use in photovoltaic technologies and nanoscale electronic devices, where high carrier mobilities and visible light absorption are desirable. The primary beneficiaries would be materials developers and optoelectronic device manufacturers. However, because these findings rely entirely on theoretical first-principles calculations, the technology remains at an early stage of fundamental research, requiring laboratory synthesis, stability verification under ambient conditions, and physical prototype fabrication before commercial viability can be evaluated.
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In this work, employing first-principles calculations, we systematically investigate the atomic structure and electronic and optical properties of the AgTe monolayer, as well as the impact of alkali metal (Li, Na, K) and alkaline earth metal (Be, Mg, Ca) atoms decoration. The AgTe monolayer exhibits metallic characteristics. When Li, Na, K, and Mg atoms are decorated on the AgTe monolayer, the decorated AgTe monolayers are dynamically stable. In contrast, with Be and Ca atoms, the decorated structures are found to be dynamically unstable. Interestingly, the decoration of Li, Na, and K atoms into the AgTe monolayer can open the band gaps in the decorated Li-, Na- and K-AgTe monolayers around the Fermi level, leading to the actualization of metal-to-semiconductor transitions. In contrast, the decorated Mg-AgTe monolayer maintains its metallic characteristic. The highest electron and hole mobilities are achieved in the Na-AgTe monolayer among the decorated structures, suggesting the applicability of this structure in photovoltaic applications. The optical study shows that Li-, Na- and K-decorated AgTe monolayers have improved light absorption in the visible light region. Consequently, our findings shed light on the decoration of these 2D material monolayers and can potentially enhance and motivate studies in producing these monolayers for current nanodevices and future applications.
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DOI: 10.1039/d3cp05360a
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