Abstract
Density functional theory (DFT) calculations with the local density approximation (LDA) functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.
Highlights
IntroductionOwing to the desirable electronic and optoelectronic properties of nitride-based alloys, especially the direct and large band gap in the Brillouin Zone, rapid development of InGaN, AlGaN and AlInN alloys have been witnessed in the past decade, leading to successful fabrication of LEDs operating in the blue-green light emitting diodes (LEDs).[1,2,3,4,5,6,7,8,9,10] While InGaN- and GaN-based alloys have been widely implemented into solid state lighting applications, the InGaAs- and GaAs-based alloys are established material systems for telecommunication and infrared device technologies .11,12 The mixed AsN-based alloys had been studied in the dilute-nitrogen regime for resulting in some of the breakthroughs in the long wavelength lasers on GaAs.[13,14,15,16,17,18] The findings of dilute-nitride GaAs-based alloy had led into the state-of-the-art and low threshold laser devices for the telecommunication applications.[16,17,18] In contrast to the successful development on dilute-nitride alloys – based on InGaAsN, the research on dilute-arsenic (As) GaNAs-based alloy is at the early stage
Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap
Owing to the desirable electronic and optoelectronic properties of nitride-based alloys, especially the direct and large band gap in the Brillouin Zone, rapid development of InGaN, AlGaN and AlInN alloys have been witnessed in the past decade, leading to successful fabrication of LEDs operating in the blue-green light emitting diodes (LEDs).[1,2,3,4,5,6,7,8,9,10]
Summary
Owing to the desirable electronic and optoelectronic properties of nitride-based alloys, especially the direct and large band gap in the Brillouin Zone, rapid development of InGaN, AlGaN and AlInN alloys have been witnessed in the past decade, leading to successful fabrication of LEDs operating in the blue-green light emitting diodes (LEDs).[1,2,3,4,5,6,7,8,9,10] While InGaN- and GaN-based alloys have been widely implemented into solid state lighting applications, the InGaAs- and GaAs-based alloys are established material systems for telecommunication and infrared device technologies .11,12 The mixed AsN-based alloys had been studied in the dilute-nitrogen regime for resulting in some of the breakthroughs in the long wavelength lasers on GaAs.[13,14,15,16,17,18] The findings of dilute-nitride GaAs-based alloy had led into the state-of-the-art and low threshold laser devices for the telecommunication applications.[16,17,18] In contrast to the successful development on dilute-nitride alloys – based on InGaAsN, the research on dilute-arsenic (As) GaNAs-based alloy is at the early stage. The mixed AsN-based alloys had been studied in the dilute-nitrogen regime for resulting in some of the breakthroughs in the long wavelength lasers on GaAs.[13,14,15,16,17,18] The findings of dilute-nitride GaAs-based alloy had led into the state-of-the-art and low threshold laser devices for the telecommunication applications.[16,17,18] In contrast to the successful development on dilute-nitride alloys – based on InGaAsN, the research on dilute-arsenic (As) GaNAs-based alloy is at the early stage. Dilute-arsenic GaNAs-based alloy has yet to be implemented into devices and the available literature published on this alloy subject is severely limited.[5,19,20,21,22,23,24,25,26,27,28]
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