Band gap anomaly and topological properties in lead chalcogenides

doi:10.1088/1674-1056/25/3/037311

Abstract

Band gap anomaly is a well-known issue in lead chalcogenides PbX (X=S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap (6.5 meV) semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator (TCI). The calculated mirror Chern number and surface states double confirm this conclusion.

Keywords: band gap anomaly lead chalcogenides indirect band gap semiconductor topological crystalline insulator

Received: 16 December 2015
Revised: 11 January 2016
Accepted manuscript online:

PACS:	73.43.-f	(Quantum Hall effects)
	73.20.-r	(Electron states at surfaces and interfaces)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11204359), the National Basic Research Program of China (Grant No. 2013CB921700), and the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100).

Corresponding Authors: Gang Xu
E-mail: gangx@iphy.ac.cn

Cite this article:

Simin Nie(聂思敏), Xiao Yan Xu(许霄琰), Gang Xu(徐刚), Zhong Fang(方忠) Band gap anomaly and topological properties in lead chalcogenides 2016 Chin. Phys. B 25 037311

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