Stable monolayer α-phase of CdTe: strain-dependent properties. Issue 46 (21st November 2017)

• Record Type: Journal Article
• Authors: Unsal, E.; Senger, R. T.; Sahin, H.
• Is Part Of: Journal of materials chemistry. Volume 5:Issue 46(2017)
• Page Start: 12249
• Page End: 12255
• Publication Date: 2017-11-21
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c7tc04151a
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : CdTe is predicted to have a stable single-layer crystal structure in α-PbO phase. It has a direct band gap that can be easily tuned under applied biaxial strain. Abstract : CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which has a tetragonal-PbO (α-PbO) symmetry. The structural, electronic, vibrational and strain dependent properties are investigated by means of first principles calculations based on density functional theory. Our results demonstrate that monolayer α-CdTe is a dynamically stable and mechanically flexible material. It is found that the thinnest monolayer crystal of CdTe is a semiconductor with a direct band gap of 1.95 eV, which corresponds to red light in the visible spectrum. Moreover, it is found that the band gap can be tunable under biaxial strain. With its strain-controllable direct band gap within the visible spectrum, the stable α-phase of monolayer CdTe is a suitable candidate for optoelectronic device applications.