Title
Anomalous Temperature Dependence of the Band Gap in Black Phosphorus
Date Issued
10 August 2016
Access level
open access
Resource Type
journal article
Author(s)
Rocha A.R.
Marini A.
Istituto di Struttura della Materia of the National Research Council
Publisher(s)
American Chemical Society
Abstract
Black phosphorus (BP) has gained renewed attention due to its singular anisotropic electronic and optical properties that might be exploited for a wide range of technological applications. In this respect, the thermal properties are particularly important both to predict its room temperature operation and to determine its thermoelectric potential. From this point of view, one of the most spectacular and poorly understood phenomena is indeed the BP temperature-induced band gap opening; when temperature is increased, the fundamental band gap increases instead of decreases. This anomalous thermal dependence has also been observed recently in its monolayer counterpart. In this work, based on ab initio calculations, we present an explanation for this long known and yet not fully explained effect. We show that it arises from a combination of harmonic and lattice thermal expansion contributions, which are in fact highly interwined. We clearly narrow down the mechanisms that cause this gap opening by identifying the peculiar atomic vibrations that drive the anomaly. The final picture we give explains both the BP anomalous band gap opening and the frequency increase with increasing volume (tension effect).
Start page
5095
End page
5101
Volume
16
Issue
8
Language
English
OCDE Knowledge area
Ingeniería de materiales Nano-tecnología
Scopus EID
2-s2.0-84981543040
Source
Nano Letters
ISSN of the container
1530-6984
Sponsor(s)
C.E.P.V. acknowledges the financial support from the Brazilian agency FAPESP Grant 2015/14899-0 and 2012/24227-1. A.M. Horizon 2020 Framework Programme 654360, 676598 H2020 Fundação de Amparo à Pesquisa do Estado de São Paulo 2012/24227-1, 2015/14899-0 FAPESP
Sources of information: Directorio de Producción Científica Scopus